0 B7R0.2 CC[C@H](C)CC(=O)O 63986 [0,0,0,0,0,0|0,0,0]=0 1 B7R0.2 CC[C@H](C)CC(C)=O A11862 [0,0,0,0,0,0|1,0,0]=1 2 B7R0.2 CC[C@H](N)CC(=O)O 51922 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.2 CC[C@H](N)CC(=O)O 52000 [0,0,0,0,0,0|1,0,0]=1 4 B7R0.2 CC[C@H](O)CC(=O)O C14017 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.2 COC(C)CC(C)O 78061 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.2 CO\C(C)=C/C(C)=O D93418 [0,0,0,0,0,0|2,0,2]=4 7 B7R0.2 N[C@H](CO)CC(=O)O D95019 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.2 N[C@H](CO)CC(=O)O F14029 [0,0,0,0,0,0|2,0,0]=2 9 B6R0.1 C=CC[C@H](N)CO F16846 [1,0,0,0,0,0|3,0,0]=4 10 B6R0.1 CCC[C@@H](Br)CC D78429 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.1 CC[C@H](S)CCO D84734 [1,0,0,0,0,0|1,0,1]=3 12 B6R0.1 N[C@H](CO)CCO AB10026 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.1 N[C@H](CO)CCO AB10027 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.2 CC(=O)CC(=O)[O-] T70807 [1,0,0,0,0,0|1,0,2]=4 15 B6R0.2 CC(C)CC(N)=O C75541 [1,0,0,0,0,0|1,0,0]=2 16 B6R0.2 CC(C)NC(N)=O 44261 [1,0,0,0,0,0|2,0,0]=3 17 B6R0.2 C[C@H](O)CC(=O)O C10552 [1,0,0,0,0,0|1,0,0]=2 18 B6R0.2 C[C@H](O)CN(C)C A11394 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.2 NC(=O)CC(=O)O F20599 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.4 C=C(C)CCCBr 71968 [1,0,0,0,0,0|3,0,0]=4 21 B6R0.4 C=CCCC(=O)Cl F16765 [1,0,0,0,0,0|1,0,2]=4 22 B6R0.4 CC(=O)CCC=O P17049 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.4 CC(=O)CCCBr 25631 [1,0,0,0,0,0|2,0,0]=3 24 B6R0.4 CC(=O)OCCN W11955 [1,0,0,0,0,0|3,0,0]=4 25 B6R0.4 CCOCC(=O)O D73862 [1,0,0,0,0,0|1,0,0]=2 26 B6R0.4 COC=CC(=O)O D97266 [1,0,0,0,0,0|1,0,2]=4 27 B6R0.4 NC(=O)OCCO A11395 [1,0,0,0,0,0|3,0,0]=4 28 B6R0.4 NCCCC(N)=O C72206 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.4 O=C(O)\C=C\CCl 11303 [1,0,0,0,0,0|1,0,2]=4 30 B6R0.4 O=C([O-])CNCO F20522 [1,0,0,0,0,0|2,0,1]=4 31 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O FD21836 [0,1,0,0,0,0|0,0,0]=1 32 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O C90303 [0,1,0,0,0,0|0,0,0]=1 33 B8R0.2 COC(=O)[C@@H](C)C(=O)O C74590 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.2 CO[C@H](C)[C@H](N)C(=O)O A11792 [0,1,0,0,0,0|1,0,0]=2 35 B8R0.5 C=CC[C@H](N)CC(=O)O F15070 [0,1,0,0,0,0|1,0,1]=3 36 B8R0.5 CCCC(=O)CC(C)=O 79568 [0,1,0,0,0,0|2,0,1]=4 37 B8R0.5 CCC[C@H](C)CC(C)=O D93522 [0,1,0,0,0,0|1,0,0]=2 38 B8R0.5 CCC[C@H](C)CC(C)C F17729 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.5 CCC[C@H](N)CC(=O)O C76010 [0,1,0,0,0,0|1,0,0]=2 40 B8R0.5 CCC\C(C)=C\C(=O)O A11778 [0,1,0,0,0,0|0,0,2]=3 41 B8R0.5 CCOC(=O)CC(=O)[O-] C15698 [0,1,0,0,0,0|1,0,2]=4 42 B8R0.19 CC[C@H](N)CC(=O)OC N12944 [0,1,0,0,0,0|1,0,0]=2 43 B8R0.19 CC[C@H](O)CC(=O)OC C15791 [0,1,0,0,0,0|1,0,0]=2 44 B8R0.19 COC(=O)C[C@H](O)CCl A11858 [0,1,0,0,0,0|2,0,0]=3 45 B8R0.19 COC(=O)N[C@@H](C)CN D95526 [0,1,0,0,0,0|2,0,0]=3 46 B8R0.23 CC(=O)O[C@@H](C)C(C)=O H10680 [0,1,0,0,0,0|2,0,1]=4 47 B8R0.23 CC(C)N(C)CC(=O)O 71944 [0,1,0,0,0,0|1,0,0]=2 48 B8R0.23 CC(C)[C@@H](N)CC(=O)O 29560 [0,1,0,0,0,0|1,0,0]=2 49 B8R0.23 CC(C)[C@@H](N)CC(=O)O 62353 [0,1,0,0,0,0|1,0,0]=2 50 B8R0.23 NC(=O)[C@@H](N)CC(=O)O FD21181 [0,1,0,0,0,0|2,0,1]=4 51 B8R0.24 CC[C@H](C)OS(C)(=O)=O 38073 [0,1,0,0,0,0|2,0,1]=4 52 B8R0.34 CC(C)(C#N)CC(=O)O AT13969 [0,1,0,0,0,0|1,0,1]=3 53 B8R0.34 CC(C)(CN)CC(=O)O C11406 [0,1,0,0,0,0|1,0,0]=2 54 B8R0.34 CCS(=O)(=O)CC(=O)O AC1450 [0,1,0,0,0,0|2,0,0]=3 55 B8R1.1 C#C[C@@H]1COC(=O)N1 66220 [0,0,0,1,0,0|1,0,2]=4 56 B8R1.1 C=C[C@@H]1COC(=O)C1 88423 [0,0,0,1,0,0|0,0,2]=3 57 B8R1.1 COC1CCC(O)C1 P19125 [0,0,0,1,0,0|2,0,1]=4 58 B8R1.1 N#C[C@@H]1CNC(=O)C1 P17251 [0,0,0,1,0,0|2,0,1]=4 59 B8R1.1 N#C[C@H]1CCC(=O)C1 D96674 [0,0,0,1,0,0|2,0,1]=4 60 B8R1.1 NCC1CCC(O)C1 72949 [0,0,0,1,0,0|2,0,1]=4 61 B8R1.1 NC[C@@H]1CNC(=O)C1 37317 [0,0,0,1,0,0|2,0,0]=3 62 B8R1.1 NC[C@@H]1CNC(=O)C1 37318 [0,0,0,1,0,0|2,0,0]=3 63 B8R1.1 NC[C@@H]1CNC(=O)C1 P15063 [0,0,0,1,0,0|2,0,0]=3 64 B8R1.1 NC[C@H]1CCC(=O)N1 D76501 [0,0,0,1,0,0|3,0,0]=4 65 B8R1.1 NC[C@H]1CCC(=O)N1 P10403 [0,0,0,1,0,0|3,0,0]=4 66 B8R1.1 NC[C@H]1CCC(=O)N1 P15844 [0,0,0,1,0,0|3,0,0]=4 67 B8R1.1 NC[C@H]1CCC(=O)N1 P18547 [0,0,0,1,0,0|3,0,0]=4 68 B8R1.1 NC[C@H]1CCC(=O)N1 P19760 [0,0,0,1,0,0|3,0,0]=4 69 B8R1.1 NC[C@H]1CNC(=O)O1 P14233 [0,0,0,1,0,0|3,0,0]=4 70 B8R1.1 NC[C@H]1CNC(=O)O1 P14473 [0,0,0,1,0,0|3,0,0]=4 71 B8R1.1 NC[C@H]1CNC(=O)O1 P14857 [0,0,0,1,0,0|3,0,0]=4 72 B8R1.1 O=C1CC[C@H](CI)O1 AB22632 [0,0,0,1,0,0|3,0,0]=4 73 B8R1.1 O=C1CC[C@H](CO)C1 D79584 [0,0,0,1,0,0|2,0,0]=3 74 B8R1.1 O=C1CC[C@H](CO)O1 80970 [0,0,0,1,0,0|3,0,0]=4 75 B8R1.1 O=C1C[C@H](CO)CN1 P11209 [0,0,0,1,0,0|2,0,0]=3 76 B8R1.1 O=C1NC[C@H](CO)O1 70228 [0,0,0,1,0,0|3,0,0]=4 77 B8R1.1 O=C1N[C@@H](CI)CO1 C72732 [0,0,0,1,0,0|2,0,0]=3 78 B8R1.1 O=C1N[C@@H](CO)CO1 AC1845 [0,0,0,1,0,0|2,0,0]=3 79 B8R1.1 O=C1N[C@@H](CO)CO1 F50277 [0,0,0,1,0,0|2,0,0]=3 80 B8R1.1 O=C1N[C@@H](CO)CO1 F50345 [0,0,0,1,0,0|2,0,0]=3 81 B8R1.4 CC1=CC(=O)OCC1 D93039 [0,0,0,1,0,0|0,0,2]=3 82 B8R1.4 CC1CC(N)CCO1 D78849 [0,0,0,1,0,0|2,0,1]=4 83 B8R1.4 CC1CC(N)CCO1 P16002 [0,0,0,1,0,0|2,0,1]=4 84 B8R1.4 CC1CC(O)CCN1 33466 [0,0,0,1,0,0|2,0,1]=4 85 B8R1.4 CC1CC(O)CCN1 P17258 [0,0,0,1,0,0|2,0,1]=4 86 B8R1.4 CC1CNCC(O)C1 AC5056 [0,0,0,1,0,0|2,0,1]=4 87 B8R1.4 CN1CCCC(=O)C1 S10664 [0,0,0,1,0,0|2,0,0]=3 88 B8R1.4 C[C@@H]1CCC[C@H](N)C1 D84824 [0,0,0,1,0,0|2,0,1]=4 89 B8R1.4 C[C@H]1CC(=O)CCN1 37834 [0,0,0,1,0,0|2,0,0]=3 90 B8R1.4 C[C@H]1CC(=O)CCN1 37835 [0,0,0,1,0,0|2,0,0]=3 91 B8R1.4 C[C@H]1CC(=O)CCN1 37846 [0,0,0,1,0,0|2,0,0]=3 92 B8R1.4 C[C@H]1CC(=O)CCO1 P11761 [0,0,0,1,0,0|2,0,0]=3 93 B8R1.4 C[C@H]1CCNC(=O)C1 P11592 [0,0,0,1,0,0|1,0,0]=2 94 B8R1.4 C[C@H]1CCOC(=O)O1 W17381 [0,0,0,1,0,0|1,0,0]=2 95 B8R1.4 C[C@H]1CNCC(=O)N1 38273 [0,0,0,1,0,0|3,0,0]=4 96 B8R1.4 C[C@H]1CNCC(=O)N1 71648 [0,0,0,1,0,0|3,0,0]=4 97 B8R1.4 C[C@H]1CNCC(=O)N1 P10459 [0,0,0,1,0,0|3,0,0]=4 98 B8R1.4 N[C@@H]1CCC[C@H](O)C1 AT10768 [0,0,0,1,0,0|2,0,1]=4 99 B8R1.4 N[C@@H]1CCC[C@H](O)C1 C14447 [0,0,0,1,0,0|2,0,1]=4 100 B8R1.4 N[C@@H]1CCC[C@H](O)C1 F11498 [0,0,0,1,0,0|2,0,1]=4 101 B8R1.4 N[C@H]1CCCC(=O)C1 20374 [0,0,0,1,0,0|2,0,0]=3 102 B8R1.4 N[C@H]1CCC[C@H](O)C1 P15600 [0,0,0,1,0,0|2,0,1]=4 103 B8R1.4 N[C@H]1CCC[C@H](O)C1 P17839 [0,0,0,1,0,0|2,0,1]=4 104 B8R1.4 N[C@H]1CCNC(=O)C1 27397 [0,0,0,1,0,0|2,0,0]=3 105 B8R1.4 O=C1C[C@@H](O)CCN1 68727 [0,0,0,1,0,0|2,0,0]=3 106 B8R1.4 O=C1C[C@@H](O)CCN1 68728 [0,0,0,1,0,0|2,0,0]=3 107 B8R1.4 O[C@H]1CCC[C@@H](O)C1 T71365 [0,0,0,1,0,0|2,0,1]=4 108 B8R1.4 O[C@H]1CCC[C@H](O)C1 T71051 [0,0,0,1,0,0|2,0,1]=4 109 B8R1.18 CC1=CC(=O)C[C@@H]1C C74561 [0,0,0,1,0,0|1,0,1]=3 110 B8R1.18 CN1CC(=O)OC1=O Y11634 [0,0,0,1,0,0|2,0,1]=4 111 B8R1.18 C[C@@H]1NC(=O)C[C@@H]1O C90245 [0,0,0,1,0,0|2,0,0]=3 112 B8R1.18 N[C@H]1CC(=O)OC1=O 51906 [0,0,0,1,0,0|2,0,1]=4 113 B8R1.18 N[C@H]1CC(=O)OC1=O 51907 [0,0,0,1,0,0|2,0,1]=4 114 B8R1.31 CC1NCC1C(=O)O P14366 [0,0,0,1,0,0|1,0,0]=2 115 B8R1.31 CN1CC[C@H]1C(=O)O D79077 [0,0,0,1,0,0|1,0,0]=2 116 B8R1.31 CN1CC[C@H]1C(=O)O F50250 [0,0,0,1,0,0|1,0,0]=2 117 B8R1.31 CN1CC[C@H]1C(=O)O F50319 [0,0,0,1,0,0|1,0,0]=2 118 B8R1.31 C[C@@H]1CN[C@@H]1C(=O)O P15238 [0,0,0,1,0,0|1,0,0]=2 119 B8R1.31 N[C@H]1CC[C@H]1C(=O)O P15463 [0,0,0,1,0,0|1,0,0]=2 120 B8R1.34 CC(=O)CC1CCC1 D79207 [0,0,0,1,0,0|1,0,0]=2 121 B8R1.34 CC(=O)CC1COC1 CS1731 [0,0,0,1,0,0|2,0,0]=3 122 B8R1.34 CC(=O)OC1CNC1 C72427 [0,0,0,1,0,0|3,0,0]=4 123 B8R1.34 CC(=O)OC1CNC1 C76369 [0,0,0,1,0,0|3,0,0]=4 124 B8R1.34 N=C(N)CC1CCC1 33747 [0,0,0,1,0,0|2,0,0]=3 125 B8R1.34 O=C(O)CC1CNC1 37024 [0,0,0,1,0,0|1,0,0]=2 126 B8R1.34 O=C(O)CC1COC1 66388 [0,0,0,1,0,0|1,0,0]=2 127 B8R1.34 O=C(O)CN1CCC1 55159 [0,0,0,1,0,0|1,0,0]=2 128 B8R1.34 O=C([O-])CC1COC1 P19943 [0,0,0,1,0,0|1,0,1]=3 129 B8R1.43 N#CC1CC1C(=O)O P14648 [0,0,0,1,0,0|1,0,1]=3 130 B8R1.43 N#C[C@H]1C[C@@H]1C(=O)O P14731 [0,0,0,1,0,0|1,0,1]=3 131 B8R1.43 N#C[C@H]1C[C@H]1C(=O)O P14732 [0,0,0,1,0,0|1,0,1]=3 132 B8R1.43 O=C(O)C1CC1CCl D85971 [0,0,0,1,0,0|1,0,0]=2 133 B8R1.43 O=C(O)[C@H]1C[C@@H]1CCl P19534 [0,0,0,1,0,0|1,0,0]=2 134 B8R1.51 C[C@H]1CCS(=O)(=O)O1 E70444 [0,0,0,1,0,0|2,0,1]=4 135 B8R1.51 N[C@H]1CCS(=O)(=O)C1 C12856 [0,0,0,1,0,0|2,0,1]=4 136 B8R1.51 O=S1(=O)CC[C@H](O)C1 F14685 [0,0,0,1,0,0|2,0,1]=4 137 B8R1.53 O=S1(=O)CC(CO)C1 AT13053 [0,0,0,1,0,0|2,0,1]=4 138 B8R1.62 CC1(C#N)CC(=O)C1 P15927 [0,0,0,1,0,0|2,0,1]=4 139 B8R1.62 CC1(CO)CC(=O)C1 39121 [0,0,0,1,0,0|2,0,0]=3 140 B6R0.3 C=C(CBr)C(=O)O 74879 [0,0,0,0,1,0|1,0,2]=4 141 B6R0.3 C=C(I)[C@@H](C)CI 27069 [0,0,0,0,1,0|3,0,0]=4 142 B6R0.3 C=C[C@H](C)C(=O)O T72590 [0,0,0,0,1,0|0,0,2]=3 143 B6R0.3 C=C[C@H](N)C(=O)O 33352 [0,0,0,0,1,0|1,0,2]=4 144 B6R0.3 C=C[C@H](N)C(=O)O 39549 [0,0,0,0,1,0|1,0,2]=4 145 B6R0.3 CCN(C)C(C)=O F19909 [0,0,0,0,1,0|2,0,0]=3 146 B6R0.3 CC[C@H](C)C(=O)O 88659 [0,0,0,0,1,0|0,0,0]=1 147 B6R0.3 CC[C@H](N)C(N)=O I10243 [0,0,0,0,1,0|2,0,0]=3 148 B6R0.3 CC[C@H](N)[C@@H](C)O N14663 [0,0,0,0,1,0|2,0,1]=4 149 B6R0.3 C[C@@H](CN)C(=O)O F15101 [0,0,0,0,1,0|1,0,0]=2 150 B6R0.3 C[C@@H](CN)C(=O)O F15242 [0,0,0,0,1,0|1,0,0]=2 151 B6R0.3 C[C@@H](CO)C(=O)O FD6004 [0,0,0,0,1,0|1,0,0]=2 152 B6R0.3 C[C@H](C#N)C(=O)O C75969 [0,0,0,0,1,0|1,0,1]=3 153 B6R0.3 C[C@H](ON)C(=O)O AT14512 [0,0,0,0,1,0|2,0,0]=3 154 B6R0.3 C[C@H](ON)C(=O)O Y13476 [0,0,0,0,1,0|2,0,0]=3 155 B6R0.3 NC(=O)[C@@H](N)CO D75098 [0,0,0,0,1,0|3,0,0]=4 156 B6R0.3 NC[C@H](F)C(=O)O T73016 [0,0,0,0,1,0|2,0,0]=3 157 B6R0.3 NC[C@H](O)C(=O)O O10173 [0,0,0,0,1,0|2,0,0]=3 158 B6R0.3 N[C@@H](CCl)C(=O)O FD21124 [0,0,0,0,1,0|2,0,0]=3 159 B6R0.3 O=C(O)[C@@H](Br)CO A10085 [0,0,0,0,1,0|2,0,0]=3 160 B6R0.3 O=C(O)[C@@H](Br)CO AB19244 [0,0,0,0,1,0|2,0,0]=3 161 B6R0.3 O=C(O)[C@@H](O)CCl 84142 [0,0,0,0,1,0|2,0,0]=3 162 B8R0.9 CCC(C)=CCC(=O)O C75612 [0,0,0,0,0,1|0,0,1]=2 163 B8R0.9 CC[C@H](C)COC(=O)Cl AC1638 [0,0,0,0,0,1|1,0,0]=2 164 B8R0.9 CC[C@H](Cl)CCC(=O)Cl AC1939 [0,0,0,0,0,1|2,0,0]=3 165 B8R0.9 NC[C@@H](N)CCC(=O)O AT25325 [0,0,0,0,0,1|2,0,0]=3 166 B8R0.9 O=C(O)CCC(=O)CBr P19462 [0,0,0,0,0,1|2,0,1]=4 167 B5R0.1 C=CC[C@H](C)O 71459 [2,0,0,0,0,0|2,0,0]=4 168 B5R0.1 C=CC[C@H](C)O A12634 [2,0,0,0,0,0|2,0,0]=4 169 B5R0.1 CN(C)CC=O D88083 [2,0,0,0,0,0|1,0,0]=3 170 B5R0.1 CN(C)CCO D93012 [2,0,0,0,0,0|1,0,1]=4 171 B5R0.1 CNCC(=O)[O-] F20742 [2,0,0,0,0,0|1,0,1]=4 172 B5R0.2 C#CCCC=O 89357 [2,0,0,0,0,0|0,0,2]=4 173 B5R0.2 C=CCCNC W16107 [2,0,0,0,0,0|2,0,0]=4 174 B5R0.2 CCCCON 31644 [2,0,0,0,0,0|2,0,0]=4 175 B5R0.2 COCCCO D77912 [2,0,0,0,0,0|1,0,1]=4 176 B5R0.2 O=CCCCO 55817 [2,0,0,0,0,0|1,0,0]=3 177 B5R0.3 CC[C@H](C)CN 88665 [2,0,0,0,0,0|1,0,0]=3 178 B5R0.3 CN[C@@H](C)CO AC8719 [2,0,0,0,0,0|1,0,0]=3 179 B5R0.3 CN[C@@H](C)CO C77593 [2,0,0,0,0,0|1,0,0]=3 180 B5R0.3 CN[C@@H](C)CO D80042 [2,0,0,0,0,0|1,0,0]=3 181 B5R0.3 CN[C@@H](C)CO D80344 [2,0,0,0,0,0|1,0,0]=3 182 B5R0.3 CN[C@@H](C)CO D82586 [2,0,0,0,0,0|1,0,0]=3 183 B5R0.3 CO[C@@H](C)CN 91001 [2,0,0,0,0,0|2,0,0]=4 184 B5R0.3 CO[C@@H](C)CO 91002 [2,0,0,0,0,0|1,0,0]=3 185 B5R0.3 C[C@@H](CN)CCl 72948 [2,0,0,0,0,0|2,0,0]=4 186 B5R0.3 C[C@@H](CO)CBr AB3182 [2,0,0,0,0,0|1,0,0]=3 187 B5R0.3 NC[C@H](F)CO 94841 [2,0,0,0,0,0|2,0,0]=4 188 B5R0.3 NC[C@H](F)CO 94845 [2,0,0,0,0,0|2,0,0]=4 189 B5R0.3 NC[C@H](F)CO 94846 [2,0,0,0,0,0|2,0,0]=4 190 B5R0.3 OC[C@H](O)CF 65949 [2,0,0,0,0,0|2,0,0]=4 191 B5R0.3 OC[C@H](O)CF F14582 [2,0,0,0,0,0|2,0,0]=4 192 B7R0.7 CCC[C@H](N)CCO AT20461 [1,1,0,0,0,0|1,0,1]=4 193 B7R0.7 CCC[C@H](N)CCO I11080 [1,1,0,0,0,0|1,0,1]=4 194 B7R0.7 CCC[C@H](N)CCO N12794 [1,1,0,0,0,0|1,0,1]=4 195 B7R0.7 CN(CCO)CCO A10780 [1,1,0,0,0,0|1,0,1]=4 196 B7R0.7 COC[C@@H](N)CCO AT12992 [1,1,0,0,0,0|1,0,1]=4 197 B7R0.10 CCC(C)[C@H](N)C#N AR2444 [1,1,0,0,0,0|1,0,1]=4 198 B7R0.10 CC[C@@H](C)[C@@H](N)CO 73347 [1,1,0,0,0,0|0,0,1]=3 199 B7R0.11 CC(C)(CO)CCO W16131 [1,1,0,0,0,0|1,0,1]=4 200 B7R0.11 CCC(C)(C)CCCl F50555 [1,1,0,0,0,0|1,0,1]=4 201 B7R0.9 CC(C)(C)CB(O)O C10943 [1,1,0,0,0,0|1,0,1]=4 202 B7R0.9 C[N+](C)(C)CC(=O)O D85123 [1,1,0,0,0,0|1,0,0]=3 203 B7R0.16 CC(C)[C@H](C)C(=O)O F17074 [1,1,0,0,0,0|0,0,0]=2 204 B7R0.16 CC(C)[C@H](C)C(=O)O I11272 [1,1,0,0,0,0|0,0,0]=2 205 B7R0.16 CC(C)[C@H](N)C(N)=O AC1523 [1,1,0,0,0,0|1,0,0]=3 206 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21039 [1,1,0,0,0,0|1,0,0]=3 207 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21040 [1,1,0,0,0,0|1,0,0]=3 208 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T70290 [1,1,0,0,0,0|1,0,0]=3 209 B7R0.4 CC(=O)CCCCBr O11558 [1,1,0,0,0,0|1,0,0]=3 210 B7R0.4 CC(=O)OCCCBr C75766 [1,1,0,0,0,0|2,0,0]=4 211 B7R0.4 CCCOCC(=O)O AC1647 [1,1,0,0,0,0|0,0,0]=2 212 B7R0.4 CCNCCC(N)=O AT24732 [1,1,0,0,0,0|1,0,0]=3 213 B7R0.4 CNCCCC(N)=O 21232 [1,1,0,0,0,0|1,0,0]=3 214 B7R0.4 COCCCC(=O)O 78063 [1,1,0,0,0,0|0,0,0]=2 215 B7R0.4 NCCNCC(=O)O FD21628 [1,1,0,0,0,0|1,0,0]=3 216 B7R0.4 O=C([O-])COCCO A11454 [1,1,0,0,0,0|1,0,1]=4 217 B7R0.6 CC(C)=CCC(=O)O 24307 [1,1,0,0,0,0|0,0,2]=4 218 B7R0.6 CC(C)CC[N+](=O)[O-] AC1797 [1,1,0,0,0,0|1,0,1]=4 219 B7R0.6 C[C@H](Cl)CCC(=O)Cl W17602 [1,1,0,0,0,0|1,0,0]=3 220 B7R0.6 C[C@H](O)CCC(=O)[O-] AC8853 [1,1,0,0,0,0|0,0,1]=3 221 B7R0.6 C[C@H](O)CC[C@H](C)O F17009 [1,1,0,0,0,0|1,0,1]=4 222 B7R0.6 C[S+](C)CCC(=O)O T70554 [1,1,0,0,0,0|1,0,0]=3 223 B7R0.6 O=C(O)CCC(=O)O D85169 [1,1,0,0,0,0|1,0,1]=4 224 B7R0.8 CNCCS(=O)(=O)O A10810 [1,1,0,0,0,0|2,0,0]=4 225 B7R0.8 O=P(O)(O)CCCBr T70133 [1,1,0,0,0,0|2,0,0]=4 226 B7R0.13 C=CC(C)(C)C(=O)O F12167 [0,1,0,0,1,0|0,0,2]=4 227 B7R0.13 CC(=O)C(C)(C)CO Y13534 [0,1,0,0,1,0|2,0,0]=4 228 B7R0.13 CC(C)(C#N)C(=O)O 30621 [0,1,0,0,1,0|1,0,1]=4 229 B7R0.13 CC(C)(CN)C(=O)O D76726 [0,1,0,0,1,0|1,0,0]=3 230 B7R0.13 CCC(C)(C)[S@@](N)=O 97000 [0,1,0,0,1,0|2,0,0]=4 231 B7R0.13 CCC(C)(C)[S@@](N)=O 97001 [0,1,0,0,1,0|2,0,0]=4 232 B7R0.13 CC[C@](C)(N)C(=O)O 63927 [0,1,0,0,1,0|0,0,0]=2 233 B7R0.13 CC[C@](C)(N)C(=O)O F12073 [0,1,0,0,1,0|0,0,0]=2 234 B7R0.13 CC[C@](C)(O)C(=O)O D78565 [0,1,0,0,1,0|0,0,0]=2 235 B7R0.13 COC(C)(C)C(N)=O Y13489 [0,1,0,0,1,0|2,0,0]=4 236 B7R0.13 C[C@](Cl)(CCl)C(=O)O W18728 [0,1,0,0,1,0|1,0,0]=3 237 B7R0.13 C[C@](N)(CO)C(=O)O 64334 [0,1,0,0,1,0|1,0,0]=3 238 B7R0.13 NCC(F)(F)C(=O)O 51202 [0,1,0,0,1,0|2,0,0]=4 239 B7R0.15 CCN(CC)C(=O)Cl F20301 [0,1,0,0,1,0|2,0,0]=4 240 B7R0.15 CC[C@H](NC)C(=O)O W18322 [0,1,0,0,1,0|0,0,0]=2 241 B7R0.15 CC[C@H](OC)C(=O)O AC6372 [0,1,0,0,1,0|0,0,0]=2 242 B7R0.15 CN[C@@H](CO)C(=O)O F11106 [0,1,0,0,1,0|1,0,0]=3 243 B9R0.7 CC(C)C(=O)NCC(=O)O F20066 [0,1,0,0,0,1|1,0,1]=4 244 B9R0.7 C[C@H](Cl)C(=O)NCC(=O)O AC6938 [0,1,0,0,0,1|1,0,1]=4 245 B9R0.7 C[C@H](N)C(=O)NCC(=O)O A12756 [0,1,0,0,0,1|1,0,1]=4 246 B9R0.7 C[C@H](NCC(=O)O)C(=O)O S10702 [0,1,0,0,0,1|1,0,1]=4 247 B9R0.7 C[C@H](S)C(=O)NCC(=O)O C73708 [0,1,0,0,0,1|1,0,1]=4 248 B9R0.23 CC[C@@H](C)[C@@H](N)CC(=O)O F12353 [0,1,0,0,0,1|0,0,0]=2 249 B9R0.23 CC[C@@H](C)[C@@H](N)CC(=O)O FD10188 [0,1,0,0,0,1|0,0,0]=2 250 B9R0.24 CCC(C)CCC(C)CO D93170 [0,1,0,0,0,1|1,0,1]=4 251 B9R0.43 CCC(CC)COC(=O)Cl S11052 [0,1,0,0,0,1|1,0,0]=3 252 B9R0.43 CCC(CO)CCC(C)O D97248 [0,1,0,0,0,1|1,0,1]=4 253 B9R0.48 CCNC(=S)NCC(=O)O W19340 [0,1,0,0,0,1|1,0,1]=4 254 B9R0.48 CCOC(=O)NCC(=O)O D76651 [0,1,0,0,0,1|1,0,1]=4 255 B9R0.27 CC[C@H](C)[C@H](N)C(=O)CCl D83266 [0,2,0,0,0,0|1,0,0]=3 256 B9R0.29 CC[C@H](C)[C@H](NC)C(=O)O FD21799 [0,2,0,0,0,0|0,0,0]=2 257 B9R0.79 CC(C)C(O)C(N)C(=O)O 25811 [0,2,0,0,0,0|1,0,0]=3 258 B9R0.79 CC(C)[C@@H](O)[C@H](N)C(=O)O 62256 [0,2,0,0,0,0|1,0,0]=3 259 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O AB11505 [0,2,0,0,0,0|0,0,0]=2 260 B9R0.4 CCCC[C@H](C)OC(=O)Cl S11041 [0,2,0,0,0,0|2,0,0]=4 261 B9R0.4 CSCC[C@H](N)CC(=O)O F12355 [0,2,0,0,0,0|1,0,0]=3 262 B9R0.4 CSCC[C@H](N)CC(=O)O FD10029 [0,2,0,0,0,0|1,0,0]=3 263 B9R0.4 CSCC[C@H](N)CC(=O)O FD10030 [0,2,0,0,0,0|1,0,0]=3 264 B9R0.14 CCC[C@H](CC)OC(=O)Cl S11051 [0,2,0,0,0,0|2,0,0]=4 265 B9R0.34 CCC[C@H](N)CC(=O)OC N15478 [0,2,0,0,0,0|1,0,0]=3 266 B9R0.34 CCC[C@H](N)CC(=O)OC N16940 [0,2,0,0,0,0|1,0,0]=3 267 B9R0.34 CCC[C@H](O)CC(=O)OC D93333 [0,2,0,0,0,0|1,0,0]=3 268 B9R0.34 CCOC(=O)C[C@@H](C)CC D78451 [0,2,0,0,0,0|0,0,0]=2 269 B9R0.34 CCOC(=O)C[C@H](C)NC AC6615 [0,2,0,0,0,0|1,0,0]=3 270 B9R0.34 CCOC(=O)C[C@H](O)CCl 32733 [0,2,0,0,0,0|2,0,0]=4 271 B9R0.53 CC(C)C[C@H](N)CC(=O)O F12354 [0,2,0,0,0,0|1,0,0]=3 272 B9R0.53 NC(CC(=O)O)CC(=O)O F12203 [0,2,0,0,0,0|1,0,1]=4 273 B9R0.53 NC(CC(=O)O)CC(=O)O FD10075 [0,2,0,0,0,0|1,0,1]=4 274 B9R0.53 O=C(O)CC(O)CC(=O)O AC1790 [0,2,0,0,0,0|1,0,1]=4 275 B9R0.58 CCC[C@](C)(O)CC(=O)O A10594 [0,2,0,0,0,0|0,0,0]=2 276 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O C75133 [0,2,0,0,0,0|1,0,1]=4 277 B9R0.22 CCC(C)(C)CC(=O)OC Y10558 [0,2,0,0,0,0|0,0,0]=2 278 B9R0.10 CN(CC(=O)O)S(C)(=O)=O 31530 [0,2,0,0,0,0|2,0,0]=4 279 B9R0.10 N[C@@H](CC(=O)O)C(F)(F)F 91663 [0,2,0,0,0,0|2,0,0]=4 280 B9R0.10 O=C(O)C[C@H](O)C(F)(F)F AC1153 [0,2,0,0,0,0|2,0,0]=4 281 B7R1.1 BrC[C@H]1CCOC1 84096 [1,0,0,1,0,0|1,0,1]=4 282 B7R1.1 CC[C@H]1CCNC1 P14869 [1,0,0,1,0,0|1,0,1]=4 283 B7R1.1 CN[C@H]1CCOC1 P18534 [1,0,0,1,0,0|1,0,1]=4 284 B7R1.1 CN[C@H]1CCOC1 P18535 [1,0,0,1,0,0|1,0,1]=4 285 B7R1.1 NC[C@H]1CCOC1 37316 [1,0,0,1,0,0|1,0,1]=4 286 B7R1.1 NC[C@H]1CCOC1 68891 [1,0,0,1,0,0|1,0,1]=4 287 B7R1.1 NC[C@H]1CCOC1 P12031 [1,0,0,1,0,0|1,0,1]=4 288 B7R1.1 OC[C@H]1CCOC1 37313 [1,0,0,1,0,0|1,0,1]=4 289 B7R1.1 OC[C@H]1CCOC1 37314 [1,0,0,1,0,0|1,0,1]=4 290 B7R1.2 CN1CCC(=O)C1 64220 [1,0,0,1,0,0|1,0,0]=3 291 B7R1.2 C[C@@H]1CNC(=O)C1 P17327 [1,0,0,1,0,0|1,0,0]=3 292 B7R1.2 C[C@@H]1C[C@H](O)CN1 F13013 [1,0,0,1,0,0|1,0,1]=4 293 B7R1.2 C[C@H]1CCC(=O)N1 P20894 [1,0,0,1,0,0|1,0,0]=3 294 B7R1.2 C[C@H]1CCC(=O)N1 P20895 [1,0,0,1,0,0|1,0,0]=3 295 B7R1.2 C[C@H]1CNC(=O)O1 90054 [1,0,0,1,0,0|2,0,0]=4 296 B7R1.2 C[C@H]1COC(=O)N1 O10180 [1,0,0,1,0,0|2,0,0]=4 297 B7R1.2 C[C@H]1COC(=O)N1 W17357 [1,0,0,1,0,0|2,0,0]=4 298 B7R1.2 C[C@H]1COC(=O)O1 D77722 [1,0,0,1,0,0|2,0,0]=4 299 B7R1.2 NC1CCC(O)C1 21055 [1,0,0,1,0,0|1,0,1]=4 300 B7R1.2 NC1CCC(O)C1 26425 [1,0,0,1,0,0|1,0,1]=4 301 B7R1.2 N[C@@H]1CC[C@H](O)C1 27526 [1,0,0,1,0,0|1,0,1]=4 302 B7R1.2 N[C@@H]1CC[C@H](O)C1 38967 [1,0,0,1,0,0|1,0,1]=4 303 B7R1.2 N[C@@H]1CC[C@H](O)C1 72087 [1,0,0,1,0,0|1,0,1]=4 304 B7R1.2 N[C@@H]1CC[C@H](O)C1 72088 [1,0,0,1,0,0|1,0,1]=4 305 B7R1.2 N[C@@H]1CC[C@H](O)C1 72349 [1,0,0,1,0,0|1,0,1]=4 306 B7R1.2 N[C@@H]1CC[C@H](O)C1 W11751 [1,0,0,1,0,0|1,0,1]=4 307 B7R1.2 N[C@@H]1CNC(=O)C1 N10626 [1,0,0,1,0,0|2,0,0]=4 308 B7R1.2 N[C@@H]1CNC(=O)C1 P12720 [1,0,0,1,0,0|2,0,0]=4 309 B7R1.2 N[C@@H]1COC(=O)C1 FD1175 [1,0,0,1,0,0|2,0,0]=4 310 B7R1.2 N[C@@H]1COC(=O)C1 W11179 [1,0,0,1,0,0|2,0,0]=4 311 B7R1.2 N[C@H]1CC[C@H](O)C1 27518 [1,0,0,1,0,0|1,0,1]=4 312 B7R1.2 N[C@H]1CC[C@H](O)C1 31093 [1,0,0,1,0,0|1,0,1]=4 313 B7R1.2 N[C@H]1CC[C@H](O)C1 W11748 [1,0,0,1,0,0|1,0,1]=4 314 B7R1.2 O=C1CC[C@H](O)C1 P13127 [1,0,0,1,0,0|1,0,0]=3 315 B7R1.2 O=C1C[C@H](O)CO1 12464 [1,0,0,1,0,0|2,0,0]=4 316 B7R1.2 O[C@H]1CC[C@@H](O)C1 P16667 [1,0,0,1,0,0|1,0,1]=4 317 B7R1.3 C[C@H]1CCCNC1 36405 [1,0,0,1,0,0|2,0,0]=4 318 B7R1.3 SC1CCOCC1 AT12453 [1,0,0,1,0,0|1,0,1]=4 319 B7R1.4 CC1CNCC1C P18713 [1,0,0,1,0,0|2,0,0]=4 320 B7R1.6 C=CCC1CNC1 P14594 [1,0,0,1,0,0|2,0,0]=4 321 B7R1.6 N#CCC1CCC1 55430 [1,0,0,1,0,0|1,0,1]=4 322 B7R1.6 NCCC1CCC1 P10851 [1,0,0,1,0,0|1,0,1]=4 323 B7R1.6 NNCC1CCC1 P12716 [1,0,0,1,0,0|2,0,0]=4 324 B7R1.6 O=CCC1CCC1 55432 [1,0,0,1,0,0|0,0,0]=2 325 B7R1.6 O=CCC1COC1 CS2316 [1,0,0,1,0,0|1,0,0]=3 326 B7R1.6 OCCC1CCC1 32129 [1,0,0,1,0,0|0,0,1]=3 327 B7R1.6 OCCC1CNC1 P16512 [1,0,0,1,0,0|1,0,1]=4 328 B7R1.6 OCCC1COC1 32759 [1,0,0,1,0,0|1,0,1]=4 329 B7R1.6 OCCN1CCC1 70839 [1,0,0,1,0,0|1,0,1]=4 330 B7R1.6 OCC[C@H]1CCO1 P17680 [1,0,0,1,0,0|1,0,1]=4 331 B7R1.8 CN1CC[C@@H]1CO 63438 [1,0,0,1,0,0|1,0,1]=4 332 B7R1.8 CN1CC[C@@H]1CO AT17142 [1,0,0,1,0,0|1,0,1]=4 333 B7R1.8 CN1CC[C@@H]1CO P18351 [1,0,0,1,0,0|1,0,1]=4 334 B7R1.9 NCC1CC1CO C14991 [1,0,0,1,0,0|1,0,1]=4 335 B7R1.9 OC[C@H]1C[C@H]1CO P16470 [1,0,0,1,0,0|1,0,1]=4 336 B7R1.10 C=C1CC(CO)C1 D79070 [1,0,0,1,0,0|2,0,0]=4 337 B7R1.10 CNC1CC(O)C1 37731 [1,0,0,1,0,0|1,0,1]=4 338 B7R1.10 CN[C@H]1C[C@@H](O)C1 P13897 [1,0,0,1,0,0|1,0,1]=4 339 B7R1.10 CN[C@H]1C[C@H](O)C1 38892 [1,0,0,1,0,0|1,0,1]=4 340 B7R1.10 COC1CC(=O)C1 P12741 [1,0,0,1,0,0|1,0,0]=3 341 B7R1.10 COC1CC(O)C1 R10063 [1,0,0,1,0,0|1,0,1]=4 342 B7R1.10 NCC1CC(O)C1 37219 [1,0,0,1,0,0|1,0,1]=4 343 B7R1.10 NC[C@H]1C[C@H](O)C1 37659 [1,0,0,1,0,0|1,0,1]=4 344 B7R1.10 O=C1CC(CBr)C1 39031 [1,0,0,1,0,0|1,0,0]=3 345 B7R1.10 O=C1CC(CCl)C1 P11243 [1,0,0,1,0,0|1,0,0]=3 346 B7R1.10 O=C1C[C@H](CO)N1 P17668 [1,0,0,1,0,0|2,0,0]=4 347 B7R1.10 OCC1CC(O)C1 N10548 [1,0,0,1,0,0|1,0,1]=4 348 B7R1.10 O[C@H]1C[C@@H](CF)C1 P21066 [1,0,0,1,0,0|1,0,1]=4 349 B7R1.21 CC1(CCO)CC1 P14058 [1,0,0,1,0,0|0,0,1]=3 350 B7R1.25 CCC1(C)CNC1 D79218 [1,0,0,1,0,0|2,0,0]=4 351 B7R1.25 C[C@]1(CN)CCO1 D79679 [1,0,0,1,0,0|1,0,1]=4 352 B7R1.25 C[C@]1(CN)CCO1 P20357 [1,0,0,1,0,0|1,0,1]=4 353 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P12613 [1,0,0,1,0,0|0,0,0]=2 354 B7R1.12 C[C@H]1C[C@@H]1C(=O)O 72828 [1,0,0,1,0,0|0,0,0]=2 355 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS3201 [1,0,0,1,0,0|1,0,0]=3 356 B7R1.12 O=C(O)[C@H]1C[C@@H]1F P15680 [1,0,0,1,0,0|1,0,0]=3 357 B7R1.16 CC1(C)CC(=O)C1 P13045 [1,0,0,1,0,0|1,0,0]=3 358 B7R1.16 CC1(C)CC(=O)N1 D72853 [1,0,0,1,0,0|1,0,0]=3 359 B7R1.16 CC1(C)CC(O)C1 P16551 [1,0,0,1,0,0|1,0,1]=4 360 B7R1.16 CC1(N)CC(=O)C1 P17533 [1,0,0,1,0,0|2,0,0]=4 361 B7R1.20 C[C@H](O)CC1CC1 79072 [1,0,0,1,0,0|1,0,1]=4 362 B7R1.20 O=C(Cl)CC1CC1 P19146 [1,0,0,1,0,0|1,0,0]=3 363 B7R1.20 O=C(O)C[C@H]1CO1 P18471 [1,0,0,1,0,0|1,0,0]=3 364 B7R1.18 CC(=O)C1COC1 79962 [1,0,0,1,0,0|2,0,0]=4 365 B7R1.18 NC(=O)C1CCC1 20365 [1,0,0,1,0,0|1,0,0]=3 366 B7R1.18 NC(=O)[C@@H]1CCN1 20741 [1,0,0,1,0,0|2,0,0]=4 367 B7R1.18 NC(=O)[C@@H]1CCN1 21273 [1,0,0,1,0,0|2,0,0]=4 368 B7R1.18 O=C(O)C1=CCC1 P16818 [1,0,0,1,0,0|0,0,2]=4 369 B7R1.18 O=C(O)C1COC1 81314 [1,0,0,1,0,0|1,0,0]=3 370 B7R1.18 O=C(O)C1CSC1 P12604 [1,0,0,1,0,0|1,0,0]=3 371 B7R1.18 O=C(O)[C@@H]1CCO1 32900 [1,0,0,1,0,0|1,0,0]=3 372 B7R1.18 O=[N+]([O-])C1CCC1 30647 [1,0,0,1,0,0|1,0,1]=4 373 B7R1.19 CC(=O)C1(Cl)CC1 D86180 [0,0,0,1,1,0|2,0,0]=4 374 B7R1.19 NC(=O)C1(Br)CC1 D85812 [0,0,0,1,1,0|2,0,0]=4 375 B7R1.19 NC(=O)C1(N)CC1 72646 [0,0,0,1,1,0|2,0,0]=4 376 B7R1.19 NC(=O)C1(N)CC1 P15295 [0,0,0,1,1,0|2,0,0]=4 377 B9R1.1 CC[C@H]1CC[C@H](O)CC1 F19617 [0,0,0,1,0,1|1,0,1]=4 378 B9R1.1 NCC1CCC(=O)CC1 56684 [0,0,0,1,0,1|2,0,0]=4 379 B9R1.1 NC[C@H]1CCC(=O)NC1 37820 [0,0,0,1,0,1|2,0,0]=4 380 B9R1.1 NC[C@H]1CNC(=O)CO1 W10861 [0,0,0,1,0,1|2,0,0]=4 381 B9R1.1 O=C1CC[C@H](CO)CN1 C72773 [0,0,0,1,0,1|2,0,0]=4 382 B9R1.1 O=C1CN[C@@H](CF)CN1 D97270 [0,0,0,1,0,1|2,0,0]=4 383 B9R1.1 O=C1CO[C@@H](CO)CN1 AB7325 [0,0,0,1,0,1|2,0,0]=4 384 B9R1.1 O=C1CO[C@@H](CO)CN1 P10704 [0,0,0,1,0,1|2,0,0]=4 385 B9R1.1 O=C1CO[C@@H](CO)CN1 P10705 [0,0,0,1,0,1|2,0,0]=4 386 B9R1.35 CC(=O)N1CC[C@H](N)C1 AT25019 [0,0,0,1,0,1|2,0,0]=4 387 B9R1.35 CN1CC[C@H](C(=O)O)C1 38443 [0,0,0,1,0,1|1,0,0]=3 388 B9R1.35 CN1CC[C@H](C(=O)O)C1 P12609 [0,0,0,1,0,1|1,0,0]=3 389 B9R1.35 C[C@@H]1CN[C@H](C(=O)O)C1 63832 [0,0,0,1,0,1|1,0,0]=3 390 B9R1.35 C[C@@H]1CN[C@H](C(=O)O)C1 63834 [0,0,0,1,0,1|1,0,0]=3 391 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)N1 D96519 [0,0,0,1,0,1|0,0,0]=2 392 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)O1 W10212 [0,0,0,1,0,1|0,0,0]=2 393 B9R1.35 N[C@@H]1CN[C@H](C(=O)O)C1 BL001270 [0,0,0,1,0,1|2,0,0]=4 394 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 72571 [0,0,0,1,0,1|1,0,0]=3 395 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 D87633 [0,0,0,1,0,1|1,0,0]=3 396 B9R1.35 N[C@H]1CC[C@H](C(=O)O)C1 P13660 [0,0,0,1,0,1|1,0,0]=3 397 B9R1.35 N[C@H]1CC[C@H](C(=O)O)C1 P16415 [0,0,0,1,0,1|1,0,0]=3 398 B9R1.35 N[C@H]1CN[C@H](C(=O)O)C1 BL001269 [0,0,0,1,0,1|2,0,0]=4 399 B9R1.35 O=C(O)C1CCC(O)C1 D70618 [0,0,0,1,0,1|1,0,0]=3 400 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 37985 [0,0,0,1,0,1|2,0,0]=4 401 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 78342 [0,0,0,1,0,1|2,0,0]=4 402 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 P12517 [0,0,0,1,0,1|2,0,0]=4 403 B9R1.35 O=C(O)[C@@H]1C[C@H](S)CN1 P15651 [0,0,0,1,0,1|2,0,0]=4 404 B9R1.49 CN1CCNC(=O)CC1 Y10078 [0,0,0,1,0,1|2,0,0]=4 405 B9R1.49 O=C1CCC[C@H](O)CN1 N10631 [0,0,0,1,0,1|2,0,0]=4 406 B9R1.69 CC1CC(=O)CCC1O Y10041 [0,0,0,1,0,1|2,0,0]=4 407 B9R1.84 O=C(O)CCC1CCC1 86885 [0,0,0,1,0,1|0,0,0]=2 408 B9R1.84 O=C(O)COC1CCC1 27934 [0,0,0,1,0,1|0,0,0]=2 409 B9R1.84 O=C(O)COC1CNC1 P19012 [0,0,0,1,0,1|1,0,0]=3 410 B9R1.84 O=C(O)\C=C\C1CCC1 F53092 [0,0,0,1,0,1|0,0,1]=3 411 B9R1.84 O=C([O-])CCN1CCC1 F50895 [0,0,0,1,0,1|1,0,1]=4 412 B9R1.86 CCC1CC1CC(=O)O D79896 [0,0,0,1,0,1|0,0,0]=2 413 B9R1.95 CC(=O)N1CC(CO)C1 21091 [0,0,0,1,0,1|2,0,0]=4 414 B9R1.95 CCC1CC(C(=O)O)C1 20648 [0,0,0,1,0,1|0,0,0]=2 415 B9R1.95 COC1CC(C(=O)O)C1 P10644 [0,0,0,1,0,1|1,0,0]=3 416 B9R1.95 CO[C@H]1C[C@@H](C(=O)O)C1 38899 [0,0,0,1,0,1|1,0,0]=3 417 B9R1.95 CO[C@H]1C[C@H](C(=O)O)C1 38900 [0,0,0,1,0,1|1,0,0]=3 418 B9R1.95 NCC1CC(C(=O)O)C1 86804 [0,0,0,1,0,1|1,0,0]=3 419 B9R1.95 O=C(O)C1CC(CBr)C1 D79069 [0,0,0,1,0,1|1,0,0]=3 420 B9R1.95 O=C(O)C1CC(CF)C1 D97099 [0,0,0,1,0,1|1,0,0]=3 421 B9R1.95 O=C(O)C1CC(CO)C1 70868 [0,0,0,1,0,1|1,0,0]=3 422 B9R1.147 CC1(CCC(=O)O)N=N1 W17592 [0,0,0,1,0,1|2,0,0]=4 423 B9R1.37 CC1=C(O)C(=O)C[C@@H]1C D93041 [0,1,0,1,0,0|0,0,1]=3 424 B9R1.41 CC1=C(C(=O)O)CCO1 W15901 [0,1,0,1,0,0|0,0,2]=4 425 B9R1.41 CN1CCC[C@H]1C(=O)O C74581 [0,1,0,1,0,0|1,0,0]=3 426 B9R1.41 NC(=O)[C@@H]1CCC[C@@H]1N D81146 [0,1,0,1,0,0|2,0,0]=4 427 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O C74853 [0,1,0,1,0,0|1,0,0]=3 428 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O C76009 [0,1,0,1,0,0|1,0,0]=3 429 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O F19718 [0,1,0,1,0,0|1,0,0]=3 430 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O AT13996 [0,1,0,1,0,0|1,0,0]=3 431 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O C10521 [0,1,0,1,0,0|1,0,0]=3 432 B9R1.41 O=C(O)C1CNCC1O 73173 [0,1,0,1,0,0|1,0,0]=3 433 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O 35596 [0,1,0,1,0,0|1,0,0]=3 434 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O 89327 [0,1,0,1,0,0|1,0,0]=3 435 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O P14663 [0,1,0,1,0,0|1,0,0]=3 436 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O P15465 [0,1,0,1,0,0|1,0,0]=3 437 B9R1.81 COC(=O)C1CNC1C P14367 [0,1,0,1,0,0|1,0,0]=3 438 B9R1.81 COC(=O)[C@@H]1CC[C@@H]1N 37832 [0,1,0,1,0,0|1,0,0]=3 439 B9R1.96 CCN1CC[C@H]1C(=O)O P15973 [0,1,0,1,0,0|1,0,0]=3 440 B9R1.96 N#CC1CCC1C(=O)O P15990 [0,1,0,1,0,0|0,0,1]=3 441 B9R1.110 C[C@H](C(=O)O)C1CNC1 D96727 [0,1,0,1,0,0|1,0,0]=3 442 B9R1.110 N[C@H](C(=O)O)C1CCC1 67397 [0,1,0,1,0,0|0,0,0]=2 443 B9R1.110 N[C@H](C(=O)O)C1CCC1 67404 [0,1,0,1,0,0|0,0,0]=2 444 B9R1.110 N[C@H](C(=O)O)C1COC1 59698 [0,1,0,1,0,0|1,0,0]=3 445 B9R1.110 N[C@H](C(=O)O)C1COC1 CS3552 [0,1,0,1,0,0|1,0,0]=3 446 B9R1.111 CC1([C@H](N)C(=O)O)CC1 P15964 [0,1,0,1,0,0|0,0,0]=2 447 B9R1.7 CCC[C@@H]1COC(=O)C1 S10720 [0,1,0,1,0,0|0,0,0]=2 448 B9R1.7 CCC[C@H]1CCC(=O)C1 A10517 [0,1,0,1,0,0|1,0,0]=3 449 B9R1.13 CC(=O)N[C@H]1CCNC1 50522 [0,1,0,1,0,0|2,0,0]=4 450 B9R1.13 CC(=O)O[C@@H]1CCCO1 D94546 [0,1,0,1,0,0|2,0,0]=4 451 B9R1.13 CC(=O)S[C@H]1CCOC1 W16075 [0,1,0,1,0,0|2,0,0]=4 452 B9R1.13 NC(=O)NC1CCCC1 W17339 [0,1,0,1,0,0|2,0,0]=4 453 B9R1.13 O=C(O)C[C@H]1CCCN1 70865 [0,1,0,1,0,0|0,0,0]=2 454 B9R1.13 O=C(O)C[C@H]1CCCN1 F11179 [0,1,0,1,0,0|0,0,0]=2 455 B9R1.13 O=C(O)C[C@H]1CCCN1 F12356 [0,1,0,1,0,0|0,0,0]=2 456 B9R1.13 O=C(O)C[C@H]1CCCN1 P10210 [0,1,0,1,0,0|0,0,0]=2 457 B9R1.13 O=C(O)C[C@H]1CCNC1 50100 [0,1,0,1,0,0|0,0,0]=2 458 B9R1.13 O=C(O)C[C@H]1CCNC1 P10779 [0,1,0,1,0,0|0,0,0]=2 459 B9R1.13 O=C(O)C[C@H]1CCOC1 68888 [0,1,0,1,0,0|0,0,0]=2 460 B9R1.13 O=C(O)C[C@H]1CCOC1 68890 [0,1,0,1,0,0|0,0,0]=2 461 B9R1.34 CC1CC(=O)CC(C)N1 32785 [0,1,0,1,0,0|1,0,0]=3 462 B9R1.34 CC1CC(O)CC(C)N1 D78847 [0,1,0,1,0,0|1,0,1]=4 463 B9R1.34 C[C@H]1CC(=O)C[C@@H](C)O1 P14153 [0,1,0,1,0,0|1,0,0]=3 464 B9R1.48 C[C@H]1CC(=O)NCCN1 38322 [0,1,0,1,0,0|1,0,0]=3 465 B9R1.48 C[C@H]1CCCCC(=O)N1 W19298 [0,1,0,1,0,0|2,0,0]=4 466 B9R1.53 CC(=O)NC1CC(N)C1 P11362 [0,1,0,1,0,0|2,0,0]=4 467 B9R1.53 CC(=O)NC1CC(N)C1 P18507 [0,1,0,1,0,0|2,0,0]=4 468 B9R1.53 CC1CC(CC(=O)O)C1 D79064 [0,1,0,1,0,0|0,0,0]=2 469 B9R1.53 NC1CC(CC(=O)O)C1 38856 [0,1,0,1,0,0|0,0,0]=2 470 B9R1.53 N[C@H]1C[C@@H](CC(=O)O)C1 38857 [0,1,0,1,0,0|0,0,0]=2 471 B9R1.53 N[C@H]1C[C@H](CC(=O)O)C1 38858 [0,1,0,1,0,0|0,0,0]=2 472 B9R1.53 O=C(O)CC1CC(=O)C1 P14795 [0,1,0,1,0,0|0,0,1]=3 473 B9R1.59 CCOC1CC1C(=O)O C77470 [0,1,0,1,0,0|0,0,0]=2 474 B9R1.66 CC1(C)CCCC(=O)N1 W17371 [0,1,0,1,0,0|2,0,0]=4 475 B9R1.171 CC1(CC(=O)[O-])COC1 66390 [0,1,0,1,0,0|0,0,1]=3 476 B9R1.171 NC1(CC(=O)O)CCC1 P17679 [0,1,0,1,0,0|0,0,0]=2 477 B9R1.171 O=C(O)CC1(F)COC1 D84906 [0,1,0,1,0,0|1,0,0]=3 478 B9R1.171 O=C(O)CC1(O)CCC1 72507 [0,1,0,1,0,0|0,0,0]=2 479 B9R1.2 CCN1CCNC(=O)C1 C76051 [0,1,0,1,0,0|2,0,0]=4 480 B9R1.2 CCN1CCNC(=O)C1 F52612 [0,1,0,1,0,0|2,0,0]=4 481 B9R1.2 CC[C@H]1CC(=O)CCO1 73975 [0,1,0,1,0,0|1,0,0]=3 482 B9R1.2 CC[C@H]1CNCC(=O)N1 D97274 [0,1,0,1,0,0|2,0,0]=4 483 B9R1.2 N#C[C@H]1CCCC(=O)C1 C73416 [0,1,0,1,0,0|1,0,1]=4 484 B9R1.2 N#C[C@H]1CCNC(=O)C1 W16380 [0,1,0,1,0,0|1,0,1]=4 485 B9R1.2 NC[C@H]1CCNC(=O)C1 37084 [0,1,0,1,0,0|1,0,0]=3 486 B9R1.2 NC[C@H]1CCNC(=O)C1 72532 [0,1,0,1,0,0|1,0,0]=3 487 B9R1.2 O=C1CCC[C@H](CO)C1 Y10198 [0,1,0,1,0,0|1,0,0]=3 488 B9R1.2 O=C1CCC[C@H](CO)N1 Y14667 [0,1,0,1,0,0|2,0,0]=4 489 B9R1.2 O=C1COC[C@H](CO)N1 O11304 [0,1,0,1,0,0|2,0,0]=4 490 B9R1.2 O=C1C[C@@H](CO)CCN1 37567 [0,1,0,1,0,0|1,0,0]=3 491 B9R1.124 O=C1CC(CO)(CO)C1 P13991 [0,1,0,1,0,0|2,0,0]=4 492 B9R1.128 N#CC1(CC(=O)O)CC1 F30355 [0,1,0,1,0,0|0,0,1]=3 493 B9R1.128 O=C(O)CC1(CS)CC1 T71880 [0,1,0,1,0,0|0,0,0]=2 494 B9R1.23 CN1C[C@@H](CI)CC1=O P20724 [0,1,0,1,0,0|2,0,0]=4 495 B9R1.23 CN1C[C@@H](CN)CC1=O P10769 [0,1,0,1,0,0|2,0,0]=4 496 B9R1.79 COC(=O)CC1CCC1 20777 [0,1,0,1,0,0|0,0,0]=2 497 B9R1.79 COC(=O)CC1CNC1 C71903 [0,1,0,1,0,0|1,0,0]=3 498 B9R1.79 COC(=O)CC1COC1 82645 [0,1,0,1,0,0|1,0,0]=3 499 B9R1.79 O=C(CBr)CC1CCC1 D79065 [0,1,0,1,0,0|1,0,0]=3 500 B9R1.88 COC(=O)C1CC1CN P14227 [0,1,0,1,0,0|1,0,0]=3 501 B9R1.88 COC(=O)[C@H]1C[C@@H]1CO P20071 [0,1,0,1,0,0|1,0,0]=3 502 B9R1.161 NC(=O)C1CC1C(=O)O P15335 [0,1,0,1,0,0|1,0,1]=4 503 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O I10810 [0,1,0,1,0,0|1,0,1]=4 504 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O P15610 [0,1,0,1,0,0|1,0,1]=4 505 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O P15780 [0,1,0,1,0,0|1,0,1]=4 506 B9R1.170 O=C(O)C[C@H]1CC1(F)F P15938 [0,1,0,1,0,0|1,0,0]=3 507 B9R1.114 O=S(=O)(Cl)CC1CCC1 80150 [0,1,0,1,0,0|1,0,1]=4 508 B9R1.166 CC1(C)CN[C@@H]1C(=O)O P15974 [0,1,0,1,0,0|1,0,0]=3 509 B9R2.39 O=C1CC2CC1CN2 D84847 [0,0,0,2,0,0|2,0,0]=4 510 B9R2.39 O=C1NC2CCC1C2 W18193 [0,0,0,2,0,0|2,0,0]=4 511 B9R2.39 O=C1N[C@H]2CC[C@@H]1C2 86118 [0,0,0,2,0,0|2,0,0]=4 512 B9R2.39 O=C1N[C@H]2CC[C@@H]1C2 D96860 [0,0,0,2,0,0|2,0,0]=4 513 B9R2.39 O[C@H]1C[C@H]2CC[C@@H]1C2 P19938 [0,0,0,2,0,0|1,0,1]=4 514 B9R2.139 O=C1CC2(CC2)CO1 P17493 [0,0,0,2,0,0|0,0,0]=2 515 B9R2.139 O=C1CCC2(CC2)N1 80157 [0,0,0,2,0,0|2,0,0]=4 516 B9R2.139 O=C1NCC2(CC2)O1 AT13765 [0,0,0,2,0,0|2,0,0]=4 517 B9R2.109 O=C1CCCC2CC12 P10813 [0,0,0,2,0,0|1,0,0]=3 518 B9R2.138 O=C1CC2(CCC2)C1 70842 [0,0,0,2,0,0|1,0,0]=3 519 B9R2.138 O=C1CC2(CNC2)C1 P15970 [0,0,0,2,0,0|2,0,0]=4 520 B9R2.138 O=C1CC2(COC2)C1 32922 [0,0,0,2,0,0|2,0,0]=4 521 B9R2.143 O=C(O)[C@H]1CC12CC2 P10290 [0,0,0,2,0,0|0,0,0]=2 522 B5R0.5 CC(=O)[C@H](C)N D76571 [1,0,0,0,1,0|2,0,0]=4 523 B5R0.5 C[C@H](N)C(N)=O 25148 [1,0,0,0,1,0|2,0,0]=4