0 B5R0.5 C(C(=O)O)(=O)O AK-40231 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.5 C=C(F)C(O)=O AK107642 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.5 CC(B(O)O)C AK-46096 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.5 CC(C)C(N)=O AK-80490 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.5 CC(O)C([O-])=O AK114515 [0,0,0,0,0,0|1,0,0]=1 5 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [0,0,0,0,0,0|2,0,0]=2 6 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [0,0,0,0,0,0|2,0,0]=2 7 B5R0.5 C[C@H](N)C(N)=O AK-46287 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.5 C[C@H](O)C([O-])=O AK121770 [0,0,0,0,0,0|1,0,0]=1 9 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [0,0,0,0,0,0|2,0,0]=2 11 B5R0.5 N[C@@H](C)C(O)=O AK650445 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.5 O=C(O)C(O)=O AK116416 [0,0,0,0,0,0|2,0,1]=3 13 B5R0.5 O=C([O-])C(Cl)Cl AK161750 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.5 O=C([O-])C([O-])=O AK112218 [0,0,0,0,0,0|2,0,2]=4 15 B4R0.1 C(N)C(=O)C AK-42698 [1,0,0,0,0,0|1,0,0]=2 16 B4R0.1 C=CC([O-])=O AK160082 [1,0,0,0,0,0|1,0,2]=4 17 B4R0.1 CC(C)ON AK-81639 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.1 CC(NN)=N AK114707 [1,0,0,0,0,0|3,0,0]=4 19 B4R0.1 CC(NN)C AK-46728 [1,0,0,0,0,0|3,0,0]=4 20 B4R0.1 CCB(O)O AK-25979 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 CCC(N)=N AK-48186 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.1 C[C@@H](N)CO AK-46726 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.1 C[C@@H](O)CCl AK-73033 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.1 C[C@@H](O)CN AK-76466 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 C[C@@H](O)CO AK158454 [1,0,0,0,0,0|0,0,2]=3 26 B4R0.1 C[C@H](N)C#C AK167739 [1,0,0,0,0,0|1,0,2]=4 27 B4R0.1 C[C@H](N)CN AK-51561 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 C[C@H](O)CN AK-72977 [1,0,0,0,0,0|1,0,1]=3 29 B4R0.1 C[C@H](O)CO AK111153 [1,0,0,0,0,0|0,0,2]=3 30 B4R0.1 C\C(N)=N\O AK-91616 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.1 N=C(N)CCl AK113548 [1,0,0,0,0,0|3,0,0]=4 32 B4R0.1 N=C(N)CO AK-40243 [1,0,0,0,0,0|2,0,0]=3 33 B4R0.1 N=C(N)OC AK-48234 [1,0,0,0,0,0|3,0,0]=4 34 B4R0.1 N=C(N)SC AK-44125 [1,0,0,0,0,0|3,0,0]=4 35 B4R0.1 NC(=O)CI AK110349 [1,0,0,0,0,0|2,0,0]=3 36 B4R0.1 NC(C)CO AK-46466 [1,0,0,0,0,0|1,0,1]=3 37 B4R0.1 NC(NC)=N AK-73103 [1,0,0,0,0,0|3,0,0]=4 38 B4R0.1 NC(OC)=N AK116935 [1,0,0,0,0,0|3,0,0]=4 39 B4R0.1 NCC(N)=O AK-41459 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.1 O=C(N)CBr AK-50036 [1,0,0,0,0,0|2,0,0]=3 41 B4R0.1 O=C(N)NO AK128930 [1,0,0,0,0,0|2,0,0]=3 42 B4R0.1 O=C(O)CN AK-77854 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.1 O=C([O-])CN AK114167 [1,0,0,0,0,0|2,0,0]=3 44 B4R0.1 ON=C(Br)Br AK-21976 [1,0,0,0,0,0|3,0,0]=4 45 B4R0.1 ONC(C)C AK117015 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.3 C(=O)([C@H](N)CS)O AK-51501 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.3 C(C(C(C)C)N)O AK-46643 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.3 C(C(C(O)=O)N)O AK-46543 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.3 C(C(N)C(O)=O)C AK-46591 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.3 C(S)C(N)C(O)=O AK-73021 [0,1,0,0,0,0|2,0,0]=3 51 B6R0.3 CC(C#N)C(O)=O AK544214 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.3 CC(C)C(N)CO AK-62680 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.3 CC(C)\C(N)=N\O AK117017 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.3 CC(N(CC)C)=O AK149250 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.3 CC(N)C(OC)=O AK-48822 [0,1,0,0,0,0|1,0,0]=2 56 B6R0.3 CCC(=O)C(O)=O AK-48379 [0,1,0,0,0,0|1,0,1]=3 57 B6R0.3 CCC(N(C)C)=O AK105976 [0,1,0,0,0,0|2,0,0]=3 58 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [0,1,0,0,0,0|2,0,0]=3 60 B6R0.3 CC[C@H](N)C(N)=O AK-49090 [0,1,0,0,0,0|2,0,0]=3 61 B6R0.3 CC[C@H](N)C(O)=O AK-46752 [0,1,0,0,0,0|2,0,0]=3 62 B6R0.3 CC[C@H](O)C(O)=O AK-34732 [0,1,0,0,0,0|1,0,0]=2 63 B6R0.3 COC(C)C(O)=O AK-49797 [0,1,0,0,0,0|1,0,0]=2 64 B6R0.3 C[C@@H](NC)C(O)=O AK-81255 [0,1,0,0,0,0|2,0,0]=3 65 B6R0.3 C[C@@H](O)[C@H](N)CO AK-61256 [0,1,0,0,0,0|1,0,1]=3 66 B6R0.3 C[C@H](N)C(NC)=O AK-90374 [0,1,0,0,0,0|1,0,0]=2 67 B6R0.3 C[C@H](NC)C(O)=O AK134597 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.3 C[C@H](O)[C@@H](N)CO AK-81264 [0,1,0,0,0,0|1,0,1]=3 69 B6R0.3 C[C@H](OC)C(O)=O AK167072 [0,1,0,0,0,0|1,0,0]=2 70 B6R0.3 C\C=C(O)\C(O)=O AK149482 [0,1,0,0,0,0|1,0,1]=3 71 B6R0.3 NC(CO)C(O)=O AK-41368 [0,1,0,0,0,0|2,0,0]=3 72 B6R0.3 N[C@@H](C)C(OC)=O AK-46616 [0,1,0,0,0,0|1,0,0]=2 73 B6R0.3 N[C@@H](CO)C(N)=O AK-81285 [0,1,0,0,0,0|2,0,0]=3 74 B6R0.3 N[C@@H](CS)C(O)=O AK-48312 [0,1,0,0,0,0|2,0,0]=3 75 B6R0.3 N[C@@H](CS)C(O)=O AK-49861 [0,1,0,0,0,0|2,0,0]=3 76 B6R0.3 N[C@H](C)C(OC)=O AK-49396 [0,1,0,0,0,0|1,0,0]=2 77 B6R0.3 N[C@H](CN)C(O)=O AK-31407 [0,1,0,0,0,0|2,0,0]=3 78 B6R0.3 O=C(N(C)C)CN AK-33842 [0,1,0,0,0,0|2,0,0]=3 79 B6R0.3 O=C(N(C)C)CN AK-39204 [0,1,0,0,0,0|2,0,0]=3 80 B6R0.3 O=C(O)C(C)CBr AK116257 [0,1,0,0,0,0|2,0,0]=3 81 B6R0.3 O=C(O)C(N)CN AK-44800 [0,1,0,0,0,0|2,0,0]=3 82 B6R0.3 O=C(O)C(O)CO AK114312 [0,1,0,0,0,0|1,0,0]=2 83 B6R0.3 O=C(O)[C@@H](N)CN AK-25439 [0,1,0,0,0,0|2,0,0]=3 84 B6R0.3 O=C(O)[C@@H](N)CO AK-73019 [0,1,0,0,0,0|2,0,0]=3 85 B6R0.3 O=C(O)[C@@H](N)CS AK-61915 [0,1,0,0,0,0|2,0,0]=3 86 B6R0.3 O=C(O)[C@@H](O)CN AK-75855 [0,1,0,0,0,0|1,0,0]=2 87 B6R0.3 O=C(O)[C@H](N)CCl AK-90315 [0,1,0,0,0,0|2,0,0]=3 88 B6R0.3 O=C(O)[C@H](N)CCl AK122809 [0,1,0,0,0,0|2,0,0]=3 89 B6R0.3 O=C(O)[C@H](N)CS AK175126 [0,1,0,0,0,0|2,0,0]=3 90 B6R0.3 O=C([O-])C(OC)=O AK670985 [0,1,0,0,0,0|1,0,2]=4 91 B6R0.3 [C@@H](N)(C(C)C)CO AK-46511 [0,1,0,0,0,0|2,0,1]=4 92 B6R0.7 CC(C(O)=O)(C)N AK-47379 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.7 CC(C)(Br)C(N)=O AK-65163 [0,1,0,0,0,0|2,0,0]=3 94 B6R0.7 CC(C)(C)C(N)=N AK113616 [0,1,0,0,0,0|3,0,0]=4 95 B6R0.7 CC(C)(C)C([O-])=O AK160916 [0,1,0,0,0,0|2,0,0]=3 96 B6R0.7 CC(C)(C)C([O-])=O AK311585 [0,1,0,0,0,0|2,0,0]=3 97 B6R0.7 CC(C)(C)[S@@](=O)N AK-27064 [0,1,0,0,0,0|3,0,0]=4 98 B6R0.7 CC(C)(C)[S@](=O)N AK-25810 [0,1,0,0,0,0|3,0,0]=4 99 B6R0.7 CC(C)(C)[S](=O)N AK-25434 [0,1,0,0,0,0|3,0,0]=4 100 B6R0.7 CC(C)(O)C(N)=O AK-57348 [0,1,0,0,0,0|1,0,0]=2 101 B6R0.7 CC(F)(F)C(O)=O AK109307 [0,1,0,0,0,0|2,0,0]=3 102 B6R0.7 CC(S(=O)(N)=O)C AK108357 [0,1,0,0,0,0|3,0,0]=4 103 B6R0.7 O=C(N)C(C)(C)C AK208951 [0,1,0,0,0,0|2,0,0]=3 104 B6R0.7 O=C(N)C(F)(F)F AK-88671 [0,1,0,0,0,0|3,0,0]=4 105 B6R0.7 O=C([O-])C(C)(C)C AK208709 [0,1,0,0,0,0|2,0,0]=3 106 B6R0.7 O=C([O-])C(F)(Cl)F AK130469 [0,1,0,0,0,0|3,0,0]=4 107 B6R0.7 O=C([O-])C(F)(F)F AK106150 [0,1,0,0,0,0|3,0,0]=4 108 B6R0.7 O=C([O-])C(F)(F)F AK162365 [0,1,0,0,0,0|3,0,0]=4 109 B6R0.7 O=C([O-])C(F)(F)F AK308494 [0,1,0,0,0,0|3,0,0]=4 110 B6R1.11 CC(N)C1CC1 AK-59911 [0,0,0,1,0,0|2,0,1]=4 111 B6R1.11 C[C@H](N)C1CC1 AK166914 [0,0,0,1,0,0|2,0,1]=4 112 B6R1.11 N=C(C1CC1)N AK-61863 [0,0,0,1,0,0|3,0,0]=4 113 B6R0.2 C(C(=O)O)N(C)C AK-41194 [0,0,0,0,0,1|3,0,0]=4 114 B6R0.2 CC(=O)NC(N)=N AK-47569 [0,0,0,0,0,1|2,0,1]=4 115 B6R0.2 CC(C)NC(C)C AK101661 [0,0,0,0,0,1|2,0,1]=4 116 B6R0.2 CC(NC(C)C)=O AK-86542 [0,0,0,0,0,1|1,0,0]=2 117 B6R0.2 CC(\C=C(N)\C)=O AK-39642 [0,0,0,0,0,1|1,0,1]=3 118 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [0,0,0,0,0,1|2,0,0]=3 119 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [0,0,0,0,0,1|2,0,0]=3 120 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [0,0,0,0,0,1|1,0,0]=2 121 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [0,0,0,0,0,1|1,0,0]=2 122 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [0,0,0,0,0,1|2,0,0]=3 123 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [0,0,0,0,0,1|2,0,0]=3 124 B6R0.2 C\C(C)=C\C(O)=O AK-65194 [0,0,0,0,0,1|2,0,1]=4 125 B6R0.2 NC(C)CC(C)C AK205814 [0,0,0,0,0,1|2,0,1]=4 126 B6R0.2 O=C([O-])C[S+](C)C AK543883 [0,0,0,0,0,1|3,0,0]=4 127 B6R0.2 OC(=O)CC(O)=O AK-98172 [0,0,0,0,0,1|2,0,1]=4 128 B3R0.1 CCNC AK325076 [2,0,0,0,0,0|1,0,0]=3 129 B3R0.1 CONC AK-41541 [2,0,0,0,0,0|2,0,0]=4 130 B3R0.1 NOCC AK-45000 [2,0,0,0,0,0|2,0,0]=4 131 B3R0.1 ONCC AK162979 [2,0,0,0,0,0|1,0,1]=4 132 B3R0.2 CB(O)O AK-47269 [2,0,0,0,0,0|1,0,1]=4 133 B3R0.2 CC(N)=O AK-97258 [2,0,0,0,0,0|1,0,0]=3 134 B3R0.2 CC(O)=O AK-76644 [2,0,0,0,0,0|0,0,0]=2 135 B3R0.2 CC(O)=O AK111414 [2,0,0,0,0,0|0,0,0]=2 136 B3R0.2 CC([O-])=O AK-98692 [2,0,0,0,0,0|0,0,1]=3 137 B3R0.2 [O-]C([O-])=O AK106969 [2,0,0,0,0,0|1,0,1]=4 138 B5R0.1 C#CCC(O)=O AK106962 [1,1,0,0,0,0|1,0,1]=4 139 B5R0.1 C(C#N)C(N)=O AK-73131 [1,1,0,0,0,0|1,0,1]=4 140 B5R0.1 C(C(=O)O)NC AK-47434 [1,1,0,0,0,0|1,0,0]=3 141 B5R0.1 CC#CC(O)=O AK-49957 [1,1,0,0,0,0|1,0,1]=4 142 B5R0.1 CC(N)CCO AK-81869 [1,1,0,0,0,0|1,0,1]=4 143 B5R0.1 CN(CCBr)C AK-35597 [1,1,0,0,0,0|2,0,0]=4 144 B5R0.1 CNCC(N)=O AK-90265 [1,1,0,0,0,0|1,0,0]=3 145 B5R0.1 C[C@@H](N)CCC AK608015 [1,1,0,0,0,0|1,0,1]=4 146 B5R0.1 C[C@@H](N)CCO AK-41725 [1,1,0,0,0,0|1,0,1]=4 147 B5R0.1 C[C@@H](N)COC AK-72611 [1,1,0,0,0,0|1,0,1]=4 148 B5R0.1 C[C@@H](O)CCO AK-86774 [1,1,0,0,0,0|0,0,1]=3 149 B5R0.1 C[C@H](N)CCC AK171191 [1,1,0,0,0,0|1,0,1]=4 150 B5R0.1 C[C@H](N)CCO AK-41726 [1,1,0,0,0,0|1,0,1]=4 151 B5R0.1 N=C(N)COC AK-86295 [1,1,0,0,0,0|2,0,0]=4 152 B5R0.1 NCCC(N)=O AK-26218 [1,1,0,0,0,0|1,0,0]=3 153 B5R0.1 NCCC(O)=O AK-41261 [1,1,0,0,0,0|1,0,0]=3 154 B5R0.1 NOCC(C)=C AK550273 [1,1,0,0,0,0|1,0,0]=3 155 B5R0.1 NOCC(C)C AK-83418 [1,1,0,0,0,0|1,0,1]=4 156 B5R0.1 O=C(N)CSC AK-34209 [1,1,0,0,0,0|1,0,0]=3 157 B5R0.1 O=CCN(C)C AK136086 [1,1,0,0,0,0|2,0,0]=4 158 B5R0.1 O=CCN(C)C AK172998 [1,1,0,0,0,0|2,0,0]=4 159 B5R0.1 O=P(CCN)O AK477259 [1,1,0,0,0,0|2,0,0]=4 160 B5R0.1 [O+](=C(N)N)CC AK-50388 [1,1,0,0,0,0|2,0,0]=4 161 B5R0.3 BrCC(=C)CBr AK101659 [1,1,0,0,0,0|2,0,0]=4 162 B5R0.3 C(C(CN)O)N AK-49066 [1,1,0,0,0,0|1,0,1]=4 163 B5R0.3 C(C(CO)=C)O AK-73078 [1,1,0,0,0,0|1,0,0]=3 164 B5R0.3 C=CC(NC)=O AK115593 [1,1,0,0,0,0|0,0,2]=4 165 B5R0.3 C=C[C@H](N)CO AK-78923 [1,1,0,0,0,0|1,0,1]=4 166 B5R0.3 CCC(CN)=O AK-38468 [1,1,0,0,0,0|0,0,0]=2 167 B5R0.3 CCC(CO)=O AK149491 [1,1,0,0,0,0|0,0,0]=2 168 B5R0.3 CCC(N)CO AK-57405 [1,1,0,0,0,0|1,0,1]=4 169 B5R0.3 CC[C@@H](O)CO AK110229 [1,1,0,0,0,0|0,0,1]=3 170 B5R0.3 CC[C@H](N)CO AK-86460 [1,1,0,0,0,0|1,0,1]=4 171 B5R0.3 CC[C@H](O)CO AK110230 [1,1,0,0,0,0|0,0,1]=3 172 B5R0.3 CNC(=O)CCl AK-82796 [1,1,0,0,0,0|1,0,0]=3 173 B5R0.3 C[C@@H](OC)CN AK153940 [1,1,0,0,0,0|1,0,1]=4 174 B5R0.3 NCC(OC)=O AK-43994 [1,1,0,0,0,0|1,0,0]=3 175 B5R0.3 NNC(=O)CO AK-89508 [1,1,0,0,0,0|1,0,0]=3 176 B5R0.3 NNC(OC)=O AK109362 [1,1,0,0,0,0|2,0,0]=4 177 B5R0.3 NOC(C=C)C AK550274 [1,1,0,0,0,0|0,0,1]=3 178 B5R0.3 O=C(CO)CO AK-46682 [1,1,0,0,0,0|0,0,0]=2 179 B5R0.3 O=C(OC)CO AK-98661 [1,1,0,0,0,0|0,0,0]=2 180 B5R0.3 O=C[C@H](O)CO AK122382 [1,1,0,0,0,0|0,0,0]=2 181 B5R0.3 OC(CCl)CN AK123258 [1,1,0,0,0,0|1,0,1]=4 182 B5R0.3 OC[C@@H](O)CN AK-35849 [1,1,0,0,0,0|0,0,2]=4 183 B5R0.3 OC[C@H](O)CN AK-36032 [1,1,0,0,0,0|0,0,2]=4 184 B5R0.3 O[C@H](CCl)CN AK123304 [1,1,0,0,0,0|1,0,1]=4 185 B5R0.4 C([S](=O)(=O)N)C AK-46734 [1,1,0,0,0,0|2,0,0]=4 186 B5R0.4 CC(O)(C)CN AK-37803 [1,1,0,0,0,0|1,0,1]=4 187 B5R0.4 CC(O)(C)CO AK112021 [1,1,0,0,0,0|0,0,2]=4 188 B5R0.4 CS(=O)(OC)=O AK114353 [1,1,0,0,0,0|2,0,0]=4 189 B5R0.4 C[S](=O)(=O)NC AK-44250 [1,1,0,0,0,0|2,0,0]=4 190 B7R0.2 CCC(N)CC(O)=O AK-45971 [0,1,0,0,0,1|2,0,0]=4 191 B7R0.2 CC[C@@H](N)CC(O)=O AK131267 [0,1,0,0,0,1|2,0,0]=4 192 B7R0.2 CC[C@H](N)CC(O)=O AK548217 [0,1,0,0,0,1|2,0,0]=4 193 B7R0.2 CN(C)C=C(C)C=O AK-79155 [0,1,0,0,0,1|2,0,0]=4 194 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [0,1,0,0,0,1|1,0,0]=3 195 B7R0.2 C[C@@H](O)CC(OC)=O AK-54453 [0,1,0,0,0,1|0,0,0]=2 196 B7R0.2 C[C@H](O)CC(OC)=O AK-48318 [0,1,0,0,0,1|0,0,0]=2 197 B7R0.2 N[C@@H](CO)CC(O)=O AK-23884 [0,1,0,0,0,1|2,0,0]=4 198 B7R0.2 O=C(O)CC(OC)=O AK-77136 [0,1,0,0,0,1|1,0,1]=4 199 B7R0.2 O=C(O)C[C@H](N)CO AK-72526 [0,1,0,0,0,1|2,0,0]=4 200 B7R0.2 OCC(OC(C)C)=O AK-48397 [0,1,0,0,0,1|1,0,0]=3 201 B7R0.9 CC(C)(N)CC(O)=O AK-40032 [0,1,0,0,0,1|2,0,0]=4 202 B7R0.9 CS(=O)(OC(C)C)=O AK117725 [0,1,0,0,0,1|2,0,0]=4 203 B7R0.9 NC(CC(=O)O)(C)C AK-35892 [0,1,0,0,0,1|2,0,0]=4 204 B7R0.9 NC(OC(C)(C)C)=O AK-40118 [0,1,0,0,0,1|2,0,0]=4 205 B7R0.16 CC(C)C(C(O)=O)=O AK-82417 [0,1,0,0,0,1|2,0,0]=4 206 B7R0.16 CC(C)C(C([O-])=O)=O AK109059 [0,1,0,0,0,1|2,0,0]=4 207 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,1,0,0,0,1|2,0,0]=4 208 B7R0.16 CC(C)C(O)C(O)=O AK140040 [0,1,0,0,0,1|2,0,0]=4 209 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [0,1,0,0,0,1|2,0,0]=4 210 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [0,1,0,0,0,1|2,0,0]=4 211 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [0,1,0,0,0,1|1,0,0]=3 212 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [0,1,0,0,0,1|1,0,0]=3 213 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [0,1,0,0,0,1|1,0,0]=3 214 B7R0.16 N[C@@H]([C@H](O)C)C(N)=O AK-81288 [0,1,0,0,0,1|1,0,0]=3 215 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [0,1,0,0,0,1|1,0,0]=3 216 B7R0.16 N[C@H](C(C)C)C(N)=O AK-49356 [0,1,0,0,0,1|2,0,0]=4 217 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [0,1,0,0,0,1|1,0,0]=3 218 B7R0.16 [C@H](N)(C(C)C)C(N)=O AK-81293 [0,1,0,0,0,1|2,0,0]=4 219 B7R0.5 C#CCC(N)C(O)=O AK323755 [0,2,0,0,0,0|2,0,0]=4 220 B7R0.5 C#CC[C@@H](N)C(O)=O AK107685 [0,2,0,0,0,0|2,0,0]=4 221 B7R0.5 C#CC[C@@H](N)C(O)=O AK158803 [0,2,0,0,0,0|2,0,0]=4 222 B7R0.5 C#CC[C@H](N)C(O)=O AK-93444 [0,2,0,0,0,0|2,0,0]=4 223 B7R0.5 C#CC[C@H](N)C(O)=O AK110719 [0,2,0,0,0,0|2,0,0]=4 224 B7R0.5 C=CC[C@@H](N)C(O)=O AK-26105 [0,2,0,0,0,0|2,0,0]=4 225 B7R0.5 C=CC[C@@H](N)C(O)=O AK-70926 [0,2,0,0,0,0|2,0,0]=4 226 B7R0.5 C=CC[C@H](N)C(O)=O AK-49452 [0,2,0,0,0,0|2,0,0]=4 227 B7R0.5 CC(C)C(=O)CC#N AK-34559 [0,2,0,0,0,0|1,0,0]=3 228 B7R0.5 CC(C)C(OCCl)=O AK163215 [0,2,0,0,0,0|1,0,0]=3 229 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [0,2,0,0,0,0|2,0,0]=4 230 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [0,2,0,0,0,0|1,0,0]=3 231 B7R0.5 CCOC(=O)C(C)N AK-46063 [0,2,0,0,0,0|1,0,0]=3 232 B7R0.5 CCOC([C@@H](C)O)=O AK-46630 [0,2,0,0,0,0|0,0,0]=2 233 B7R0.5 COCC(N)C(O)=O AK-87739 [0,2,0,0,0,0|2,0,0]=4 234 B7R0.5 C[C@H](N)C(OCC)=O AK-49256 [0,2,0,0,0,0|1,0,0]=3 235 B7R0.5 NC(CCO)C(O)=O AK-41514 [0,2,0,0,0,0|2,0,0]=4 236 B7R0.5 N[C@H](C(=O)O)COC AK-51321 [0,2,0,0,0,0|2,0,0]=4 237 B7R0.5 N[C@H](C)C(OCC)=O AK-49997 [0,2,0,0,0,0|1,0,0]=3 238 B7R0.5 O=C(O)C(N)CCN AK-44002 [0,2,0,0,0,0|2,0,0]=4 239 B7R0.5 O=C(O)C(O)CCN AK-75839 [0,2,0,0,0,0|1,0,0]=3 240 B7R0.5 O=C(O)[C@@H](N)CCN AK-30471 [0,2,0,0,0,0|2,0,0]=4 241 B7R0.5 O=C(O)[C@@H](N)COC AK111305 [0,2,0,0,0,0|2,0,0]=4 242 B7R0.5 O=C(O)[C@@H](O)CCN AK-25383 [0,2,0,0,0,0|1,0,0]=3 243 B7R0.5 O=C(O)[C@H](N)CCO AK-27028 [0,2,0,0,0,0|2,0,0]=4 244 B7R0.5 O=C(O)[C@H](N)COC AK-26369 [0,2,0,0,0,0|2,0,0]=4 245 B7R0.5 O=C(O)[C@H](N)COC AK-77409 [0,2,0,0,0,0|2,0,0]=4 246 B7R0.5 [C@@H](C(=O)O)(CCO)N AK-23908 [0,2,0,0,0,0|2,0,0]=4 247 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [0,2,0,0,0,0|2,0,0]=4 248 B7R0.5 [C@H](N)(CSC)C(O)=O AK-44172 [0,2,0,0,0,0|2,0,0]=4 249 B7R0.10 CCC(N(OC)C)=O AK130253 [0,2,0,0,0,0|1,0,0]=3 250 B7R0.10 CCC(N)C(OC)=O AK115477 [0,2,0,0,0,0|1,0,0]=3 251 B7R0.10 CC[C@@H](C(OC)=O)N AK342755 [0,2,0,0,0,0|1,0,0]=3 252 B7R0.10 CC[C@@H](N)C(OC)=O AK115954 [0,2,0,0,0,0|1,0,0]=3 253 B7R0.10 CC[C@H](N)C(OC)=O AK158355 [0,2,0,0,0,0|1,0,0]=3 254 B7R0.10 COC(O)C(=O)OC AK-33946 [0,2,0,0,0,0|0,0,0]=2 255 B7R0.10 CON(C)C(=O)CCl AK-36069 [0,2,0,0,0,0|1,0,0]=3 256 B7R0.10 N[C@H](CO)C(OC)=O AK-44173 [0,2,0,0,0,0|1,0,0]=3 257 B7R0.10 O=C(OC)C(Br)CO AK142725 [0,2,0,0,0,0|1,0,0]=3 258 B7R0.10 O=C(OC)C(N)CO AK-44174 [0,2,0,0,0,0|1,0,0]=3 259 B7R0.10 O=C(OC)[C@@H](C)CBr AK305462 [0,2,0,0,0,0|1,0,0]=3 260 B7R0.10 O=C(OC)[C@@H](C)CO AK-86494 [0,2,0,0,0,0|0,0,0]=2 261 B7R0.10 O=C(OC)[C@@H](N)CO AK-49927 [0,2,0,0,0,0|1,0,0]=3 262 B7R0.10 O=C(OC)[C@H](C)CO AK-86493 [0,2,0,0,0,0|0,0,0]=2 263 B7R0.10 O=C(OC)[C@H](N)CS AK155885 [0,2,0,0,0,0|1,0,0]=3 264 B7R0.10 O=C(OC)[C@H](O)CO AK167363 [0,2,0,0,0,0|0,0,0]=2 265 B7R0.10 OC[C@@H](O)[C@@H](O)CO AK128364 [0,2,0,0,0,0|0,0,2]=4 266 B7R0.10 O[C@H](C(=O)OC)CO AK-39083 [0,2,0,0,0,0|0,0,0]=2 267 B7R0.10 [C@H](N)(CS)C(OC)=O AK-48929 [0,2,0,0,0,0|1,0,0]=3 268 B7R0.13 BrC[C@](C(=O)O)(C)O AK-34422 [0,2,0,0,0,0|1,0,0]=3 269 B7R0.13 C#CC(C)(C)C(O)=O AK114304 [0,2,0,0,0,0|2,0,0]=4 270 B7R0.13 CC(C(C)(C)C#N)=O AK-77638 [0,2,0,0,0,0|1,0,0]=3 271 B7R0.13 CC(C)(C=C)C(O)=O AK-80488 [0,2,0,0,0,0|2,0,0]=4 272 B7R0.13 CC(C)(CF)C(O)=O AK-77531 [0,2,0,0,0,0|2,0,0]=4 273 B7R0.13 CCC(C)(C)C(O)=O AK-54450 [0,2,0,0,0,0|2,0,0]=4 274 B7R0.13 NCC(C(=O)N)(C)C AK-34692 [0,2,0,0,0,0|2,0,0]=4 275 B7R0.13 N[C@@](C(O)=O)(CC)C AK-81295 [0,2,0,0,0,0|2,0,0]=4 276 B7R0.13 N[C@](C(O)=O)(CC)C AK-81168 [0,2,0,0,0,0|2,0,0]=4 277 B7R0.13 N[C@](CO)(C)C(O)=O AK-33622 [0,2,0,0,0,0|1,0,0]=3 278 B7R0.13 O=C(O)C(C)(C)CO AK113909 [0,2,0,0,0,0|1,0,0]=3 279 B7R0.14 CC(C)(O)C(NN)=O AK-98279 [0,2,0,0,0,0|1,0,0]=3 280 B7R0.14 NC(C(=O)OC)(C)C AK-46629 [0,2,0,0,0,0|1,0,0]=3 281 B7R0.15 CC(C)C(CC)CO AK-40568 [0,2,0,0,0,0|1,0,1]=4 282 B7R0.15 CC(N(CC)CC)=O AK105973 [0,2,0,0,0,0|2,0,0]=4 283 B7R0.15 CCC(CC)C([O-])=O AK161891 [0,2,0,0,0,0|2,0,0]=4 284 B7R0.17 CC(O)(C)C(O)(C)C AK-97263 [0,2,0,0,0,0|0,0,2]=4 285 B5R1.2 IC1COC1 AK115961 [1,0,0,1,0,0|1,0,1]=4 286 B5R1.2 NC1COC1 AK-49035 [1,0,0,1,0,0|1,0,1]=4 287 B5R1.2 NC1COC1 AK122281 [1,0,0,1,0,0|1,0,1]=4 288 B5R1.2 O1CC(C1)=O AK-32211 [1,0,0,1,0,0|0,0,0]=2 289 B5R1.2 O=C1CNC1 AK-59488 [1,0,0,1,0,0|1,0,0]=3 290 B5R1.2 O=C1CSC1 AK-41121 [1,0,0,1,0,0|0,1,0]=3 291 B5R1.2 O=C1NCC1 AK-36897 [1,0,0,1,0,0|1,0,0]=3 292 B5R1.2 OC1CNC1 AK-25536 [1,0,0,1,0,0|1,0,1]=4 293 B5R1.2 OC1COC1 AK-32210 [1,0,0,1,0,0|0,0,2]=4 294 B5R1.3 CNC1CC1 AK-50625 [1,0,0,1,0,0|2,0,0]=4 295 B5R1.5 NC1(C)CC1 AK-51148 [1,0,0,1,0,0|1,0,1]=4 296 B7R1.2 CN1C[C@H](O)CC1 AK-44894 [0,0,0,1,0,1|2,0,0]=4 297 B7R1.2 FC1COC(=O)O1 AK111108 [0,0,0,1,0,1|2,0,0]=4 298 B7R1.2 N[C@@H]1CC[C@H](O)C1 AK105087 [0,0,0,1,0,1|1,0,1]=4 299 B7R1.2 N[C@@H]1COC(C1)=O AK-41710 [0,0,0,1,0,1|2,0,0]=4 300 B7R1.2 N[C@H]1COC(C1)=O AK-43928 [0,0,0,1,0,1|2,0,0]=4 301 B7R1.2 N[C@H]1C[C@H](O)CC1 AK-65339 [0,0,0,1,0,1|1,0,1]=4 302 B7R1.2 O=C1CCC(O1)=O AK139125 [0,0,0,1,0,1|0,0,2]=4 303 B7R1.2 O=C1COC(C)=C1 AK142223 [0,0,0,1,0,1|0,0,1]=3 304 B7R1.2 O=C1N=C(N)OC1 AK-80637 [0,0,0,1,0,1|1,0,1]=4 305 B7R1.2 O=C1NC(CC1)=O AK550047 [0,0,0,1,0,1|0,0,2]=4 306 B7R1.2 O=C1NC(CO1)=O AK-80133 [0,0,0,1,0,1|1,0,1]=4 307 B7R1.2 O=C1NCC(O)C1 AK-64271 [0,0,0,1,0,1|1,0,0]=3 308 B7R1.2 O=C1NC[C@@H](N)C1 AK159176 [0,0,0,1,0,1|2,0,0]=4 309 B7R1.2 O=C1NC[C@H](O)C1 AK-34216 [0,0,0,1,0,1|1,0,0]=3 310 B7R1.2 O=C1NOC(C)=C1 AK158281 [0,0,0,1,0,1|1,0,1]=4 311 B7R1.2 O=C1OC(C)=CC1 AK601784 [0,0,0,1,0,1|1,0,1]=4 312 B7R1.2 O=C1OC(C)CC1 AK117314 [0,0,0,1,0,1|1,0,0]=3 313 B7R1.2 O=C1OC[C@@H](C)N1 AK115788 [0,0,0,1,0,1|2,0,0]=4 314 B7R1.2 O=C1OC[C@@H](C)O1 AK109386 [0,0,0,1,0,1|2,0,0]=4 315 B7R1.2 O=C1OC[C@H](C)O1 AK109427 [0,0,0,1,0,1|2,0,0]=4 316 B7R1.2 OC1CC(N)CC1 AK-64395 [0,0,0,1,0,1|1,0,1]=4 317 B7R1.2 OC1CN(C)CC1 AK-29830 [0,0,0,1,0,1|2,0,0]=4 318 B7R1.2 O[C@@H]1CN(C)CC1 AK-44893 [0,0,0,1,0,1|2,0,0]=4 319 B7R1.2 O[C@@H]1CNC(=O)C1 AK-36094 [0,0,0,1,0,1|1,0,0]=3 320 B7R1.2 O[C@@H]1C[C@@H](N)CC1 AK122534 [0,0,0,1,0,1|1,0,1]=4 321 B7R1.12 O=C(C1C(F)C1)O AK-73995 [0,0,0,1,0,1|2,0,0]=4 322 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [0,0,0,1,0,1|2,0,0]=4 323 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [0,0,0,1,0,1|2,0,0]=4 324 B7R1.16 O[C@@]1(C)C[C@@H](N)C1 AK188530 [0,0,0,1,0,1|1,0,1]=4 325 B7R1.4 CC1CSCC1=O AK104742 [0,1,0,1,0,0|0,1,0]=3 326 B7R1.4 NC1CONC1=O AK-87856 [0,1,0,1,0,0|2,0,0]=4 327 B7R1.4 NN1CCCC1=O AK-78653 [0,1,0,1,0,0|2,0,0]=4 328 B7R1.4 N[C@@H]1CCC[C@H]1O AK-27349 [0,1,0,1,0,0|1,0,1]=4 329 B7R1.4 N[C@@H]1CCC[C@H]1O AK-36104 [0,1,0,1,0,0|1,0,1]=4 330 B7R1.4 N[C@@H]1CCOC1=O AK-44454 [0,1,0,1,0,0|1,0,0]=3 331 B7R1.4 N[C@H]1CCC[C@@H]1O AK-24345 [0,1,0,1,0,0|1,0,1]=4 332 B7R1.4 N[C@H]1CCC[C@H]1O AK-33189 [0,1,0,1,0,0|1,0,1]=4 333 B7R1.4 N[C@H]1CCOC1=O AK-41531 [0,1,0,1,0,0|1,0,0]=3 334 B7R1.4 O=C1C(CCO1)Br AK-35370 [0,1,0,1,0,0|1,0,0]=3 335 B7R1.4 O=C1C(N)CCS1 AK117085 [0,1,0,1,0,0|1,0,0]=3 336 B7R1.4 O=C1C(O)=CCC1 AK-43709 [0,1,0,1,0,0|0,0,1]=3 337 B7R1.4 O=C1CC=NN1C AK128438 [0,1,0,1,0,0|2,0,0]=4 338 B7R1.4 O=C1NCCN1C AK-78526 [0,1,0,1,0,0|2,0,0]=4 339 B7R1.4 O=C1NCC[C@@H]1O AK-39196 [0,1,0,1,0,0|0,0,0]=2 340 B7R1.4 O=C1NCC[C@H]1N AK-43088 [0,1,0,1,0,0|1,0,0]=3 341 B7R1.4 O=C1NCC[C@H]1O AK-39107 [0,1,0,1,0,0|0,0,0]=2 342 B7R1.4 O=C1NOC[C@H]1N AK-26256 [0,1,0,1,0,0|2,0,0]=4 343 B7R1.4 O=C1OCCC1N AK543042 [0,1,0,1,0,0|1,0,0]=3 344 B7R1.4 O=C1OCC[C@@H]1O AK-86194 [0,1,0,1,0,0|0,0,0]=2 345 B7R1.4 OC1C(N)CCC1 AK-50447 [0,1,0,1,0,0|1,0,1]=4 346 B7R1.4 OC1CCNC1=O AK-39164 [0,1,0,1,0,0|0,0,0]=2 347 B7R1.4 O[C@@H]1[C@H](N)CCC1 AK-34210 [0,1,0,1,0,0|1,0,1]=4 348 B7R1.4 O[C@H]1CNC[C@@H]1O AK-50228 [0,1,0,1,0,0|0,0,2]=4 349 B7R1.4 O[C@H]1CNC[C@H]1O AK142193 [0,1,0,1,0,0|0,0,2]=4 350 B7R1.4 O[C@H]1COC[C@@H]1N AK129339 [0,1,0,1,0,0|1,0,1]=4 351 B7R1.4 O[C@H]1[C@H](N)CCC1 AK327767 [0,1,0,1,0,0|1,0,1]=4 352 B7R1.18 C(=O)(C1OCC1)O AK-38212 [0,1,0,1,0,0|1,0,0]=3 353 B7R1.18 C1(CCC1)C(C)O AK-39885 [0,1,0,1,0,0|1,0,1]=4 354 B7R1.18 N1CC[C@@H]1C(=O)O AK-23961 [0,1,0,1,0,0|2,0,0]=4 355 B7R1.18 O=C(C1CCC1)N AK117552 [0,1,0,1,0,0|2,0,0]=4 356 B7R1.18 O=C(C1CNC1)O AK-21934 [0,1,0,1,0,0|2,0,0]=4 357 B7R1.18 O=C([C@@H]1NCC1)O AK118698 [0,1,0,1,0,0|2,0,0]=4 358 B7R1.18 OC(=O)C1CCN1 AK-27256 [0,1,0,1,0,0|2,0,0]=4 359 B7R1.19 O=C(C1(C)CC1)N AK-86702 [0,1,0,1,0,0|2,0,0]=4 360 B7R1.19 O=C(C1(CC1)N)O AK-26748 [0,1,0,1,0,0|2,0,0]=4 361 B7R1.19 OC(=O)C1(Br)CC1 AK-81458 [0,1,0,1,0,0|2,0,0]=4 362 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [0,0,0,0,0,2|1,0,1]=4 363 B7R0.6 CC(=O)NCC(O)=O AK-49883 [0,0,0,0,0,2|1,0,1]=4 364 B7R0.6 CC(NNC(C)C)=O AK118752 [0,0,0,0,0,2|1,0,0]=3