0 B9R0.55 CC(=O)CCCOC(C)=O D74850 [0,0,0,0,0,0|3,0,0]=3 1 B9R0.55 CC(C)CCCCC(=O)O D95053 [0,0,0,0,0,0|2,0,1]=3 2 B9R0.55 O=C(O)\C=C\CCC(=O)O S11920 [0,0,0,0,0,0|0,0,2]=2 3 B8R0.7 C#CCOCCC(=O)O 78672 [1,0,0,0,0,0|2,0,1]=4 4 B8R0.7 COCCNCC(=O)O W16095 [1,0,0,0,0,0|3,0,0]=4 5 B8R0.7 NCCCCCC(=O)O P19609 [1,0,0,0,0,0|1,0,1]=3 6 B8R0.7 NCCCCCC(N)=O AC6029 [1,0,0,0,0,0|2,0,1]=4 7 B8R0.7 O=C([O-])CCCCCO Y14708 [1,0,0,0,0,0|0,0,2]=3 8 B10R0.55 COC(=O)CCCCC(C)=O F16317 [0,1,0,0,0,0|1,0,0]=2 9 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O 51910 [0,1,0,0,0,0|0,0,0]=1 10 B10R1.54 O=C(O)C[C@H]1CCC(=O)C1 80174 [0,0,0,1,0,0|1,0,0]=2 11 B10R1.54 O=C(O)C[C@H]1CCC(=O)N1 AT10889 [0,0,0,1,0,0|1,0,0]=2 12 B10R1.54 O=C(O)C[C@H]1C[C@H](O)CN1 FD10090 [0,0,0,1,0,0|2,0,1]=4 13 B10R1.82 O=C(O)CCC1CC(=O)C1 P16547 [0,0,0,1,0,0|1,0,0]=2 14 B10R1.113 CC(=O)N1CCCC(=O)C1 F13225 [0,0,0,1,0,0|3,0,0]=4 15 B10R1.113 CC1CCCC(C(=O)O)N1 CL3106 [0,0,0,1,0,0|2,0,1]=4 16 B10R1.113 CC1CNCC(C(=O)O)O1 F18917 [0,0,0,1,0,0|2,0,1]=4 17 B10R1.113 CN1CCC[C@H](C(=O)O)C1 P15822 [0,0,0,1,0,0|3,0,0]=4 18 B10R1.113 CN1CCC[C@H](C(=O)O)C1 P15830 [0,0,0,1,0,0|3,0,0]=4 19 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 O10019 [0,0,0,1,0,0|2,0,1]=4 20 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 P14630 [0,0,0,1,0,0|2,0,1]=4 21 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 P15156 [0,0,0,1,0,0|2,0,1]=4 22 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 P18748 [0,0,0,1,0,0|2,0,1]=4 23 B10R1.113 N[C@H]1CCC[C@H](C(=O)O)C1 P14344 [0,0,0,1,0,0|2,0,1]=4 24 B10R1.113 N[C@H]1CCC[C@H](C(=O)O)C1 P14570 [0,0,0,1,0,0|2,0,1]=4 25 B10R1.113 O=C(O)C1CCCC(O)C1 F30240 [0,0,0,1,0,0|1,0,1]=3 26 B10R1.113 O=C(O)[C@@H]1CCC[C@H](O)C1 P17607 [0,0,0,1,0,0|1,0,1]=3 27 B10R1.113 O=C(O)[C@@H]1CCC[C@H](O)C1 P17608 [0,0,0,1,0,0|1,0,1]=3 28 B10R1.113 O=C(O)[C@@H]1CCC[C@H](O)C1 P19688 [0,0,0,1,0,0|1,0,1]=3 29 B10R1.113 O=C(O)[C@H]1CCC[C@H](O)C1 P21100 [0,0,0,1,0,0|1,0,1]=3 30 B10R1.113 O=C1C=CC[C@H](C(=O)O)C1 F18279 [0,0,0,1,0,0|1,0,2]=4 31 B10R1.113 O=C1CCC[C@H](C(=O)O)C1 D96696 [0,0,0,1,0,0|1,0,0]=2 32 B10R1.113 O=C1CCC[C@H](C(=O)O)C1 D96697 [0,0,0,1,0,0|1,0,0]=2 33 B10R1.113 O=C1CCC[C@H](C(=O)O)C1 F30241 [0,0,0,1,0,0|1,0,0]=2 34 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 F13748 [0,0,0,1,0,0|2,0,0]=3 35 B10R1.128 O=C(O)[C@@H]1CCCS1(=O)=O 72707 [0,0,0,1,0,0|1,0,1]=3 36 B10R1.361 O=C(O)C1CCC1C(=O)O 78193 [0,0,0,1,0,0|0,0,0]=1 37 B10R1.361 O=C(O)[C@H]1CC[C@H]1C(=O)O P15779 [0,0,0,1,0,0|0,0,0]=1 38 B8R0.28 CC(=O)OCCC(=O)O C77559 [0,0,0,0,1,0|2,0,0]=3 39 B8R0.28 CC(C)=CCCC(=O)O F16793 [0,0,0,0,1,0|2,0,1]=4 40 B8R0.28 NC(=O)CCCC(N)=O F14537 [0,0,0,0,1,0|2,0,0]=3 41 B10R0.97 O=C(O)CCNCCC(=O)O T72534 [0,0,0,0,0,1|0,0,0]=1 42 B10R0.97 O=C(O)CCOCCC(=O)O 90976 [0,0,0,0,0,1|0,0,0]=1 43 B7R0.1 O=CNCCNC=O D86921 [2,0,0,0,0,0|2,0,0]=4 44 B7R0.4 CC(=O)CCCCBr O11558 [2,0,0,0,0,0|2,0,0]=4 45 B7R0.4 CCCOCC(=O)O AC1647 [2,0,0,0,0,0|1,0,1]=4 46 B7R0.4 COCCCC(=O)O 78063 [2,0,0,0,0,0|1,0,1]=4 47 B7R0.4 NCCNCC(=O)O FD21628 [2,0,0,0,0,0|2,0,0]=4 48 B7R0.4 O=C([O-])COCCO A11454 [2,0,0,0,0,0|1,0,1]=4 49 B9R0.1 CN(CCCC(=O)O)N=O D93527 [1,1,0,0,0,0|2,0,0]=4 50 B9R0.2 C#CCCCCCC(=O)O AT11953 [1,1,0,0,0,0|1,0,1]=4 51 B9R0.2 C=CCCCCCC(=O)O I11997 [1,1,0,0,0,0|1,0,0]=3 52 B9R0.2 C=CCOCCCC(=O)O W18610 [1,1,0,0,0,0|1,0,0]=3 53 B9R0.2 COCCOCCC(=O)O C70448 [1,1,0,0,0,0|1,0,1]=4 54 B9R0.2 O=C(O)CNCCCCO 72467 [1,1,0,0,0,0|0,0,1]=3 55 B9R0.4 CSCC[C@H](N)CC(=O)O F12355 [1,1,0,0,0,0|2,0,0]=4 56 B9R0.4 CSCC[C@H](N)CC(=O)O FD10029 [1,1,0,0,0,0|2,0,0]=4 57 B9R0.4 CSCC[C@H](N)CC(=O)O FD10030 [1,1,0,0,0,0|2,0,0]=4 58 B9R0.47 C=CCCC[C@H](N)C(=O)O F15996 [1,1,0,0,0,0|1,0,0]=3 59 B9R0.47 CCCCC[C@H](N)C(=O)O C10639 [1,1,0,0,0,0|1,0,1]=4 60 B9R0.47 CCCCC[C@H](N)C(=O)O C75217 [1,1,0,0,0,0|1,0,1]=4 61 B9R0.47 NCCCC[C@H](N)C(=O)O F10821 [1,1,0,0,0,0|1,0,1]=4 62 B9R0.47 N[C@@H](CSCCO)C(=O)O AB10207 [1,1,0,0,0,0|1,0,1]=4 63 B9R0.7 CC(=O)OC[C@H](N)C(=O)O 50434 [0,1,0,0,1,0|2,0,0]=4 64 B9R0.7 C[C@H](NCC(=O)O)C(=O)O S10702 [0,1,0,0,1,0|1,0,0]=3 65 B9R0.7 NC(=O)[C@@H](N)CCC(=O)O FD21448 [0,1,0,0,1,0|1,0,0]=3 66 B9R0.7 N[C@@H](CCC(=O)[O-])C(=O)O C72668 [0,1,0,0,1,0|0,0,1]=3 67 B9R0.53 NC(CC(=O)O)CC(=O)O F12203 [0,1,0,0,1,0|0,0,0]=2 68 B9R0.53 NC(CC(=O)O)CC(=O)O FD10075 [0,1,0,0,1,0|0,0,0]=2 69 B9R0.53 O=C(O)CC(O)CC(=O)O AC1790 [0,1,0,0,1,0|0,0,0]=2 70 B9R0.53 O=C(O)CS(=O)CC(=O)O 20681 [0,1,0,0,1,0|1,0,0]=3 71 B9R0.56 O=C(O)CNCP(=O)(O)O H10338 [0,1,0,0,1,0|2,0,0]=4 72 B11R0.29 CC(=O)NCCC[C@H](N)C(=O)O 98373 [0,1,0,0,0,1|1,0,0]=3 73 B11R0.29 CC(=O)NCSC[C@H](N)C(=O)O FD21295 [0,1,0,0,0,1|2,0,0]=4 74 B11R0.29 N[C@@H](CSCCB(O)O)C(=O)O 43745 [0,1,0,0,0,1|1,0,1]=4 75 B11R0.29 N[C@@H](CSCCC(=O)O)C(=O)O D95423 [0,1,0,0,0,1|0,0,0]=2 76 B11R0.85 O=C(O)CCC(=O)NCC(=O)O FD21654 [0,1,0,0,0,1|0,0,1]=3 77 B11R0.85 O=C(O)CSC(=S)SCC(=O)O P19754 [0,1,0,0,0,1|1,0,1]=4 78 B11R0.111 COC(=O)CCCCCC(=O)O A11369 [0,1,0,0,0,1|0,0,0]=2 79 B11R0.318 N[C@@H](CCCP(=O)(O)O)C(=O)O D92988 [0,2,0,0,0,0|1,0,0]=3 80 B11R0.176 CCOC(=O)CCCCC(N)=O 81596 [0,2,0,0,0,0|1,0,0]=3 81 B9R1.2 O=C1CCC[C@H](CO)C1 Y10198 [1,0,0,1,0,0|1,0,1]=4 82 B9R1.2 O=C1CCC[C@H](CO)N1 Y14667 [1,0,0,1,0,0|1,0,1]=4 83 B9R1.6 O=C(O)[C@@H]1CCCCO1 P15808 [1,0,0,1,0,0|0,0,1]=3 84 B9R1.6 O=C(O)[C@@H]1CCCCO1 P16420 [1,0,0,1,0,0|0,0,1]=3 85 B9R1.6 O=C(O)[C@@H]1CNCCO1 77638 [1,0,0,1,0,0|1,0,1]=4 86 B9R1.6 O=C(O)[C@@H]1CNCCO1 F18966 [1,0,0,1,0,0|1,0,1]=4 87 B9R1.6 O=C(O)[C@@H]1CNCCO1 F19034 [1,0,0,1,0,0|1,0,1]=4 88 B9R1.6 O=C(O)[C@@H]1COCCO1 F31034 [1,0,0,1,0,0|1,0,1]=4 89 B9R1.6 O=C(O)[C@@H]1COCCO1 F31049 [1,0,0,1,0,0|1,0,1]=4 90 B9R1.6 O=C(O)[C@H]1CCCSC1 37673 [1,0,0,1,0,0|2,0,0]=4 91 B9R1.13 O=C(O)C[C@H]1CCCN1 70865 [1,0,0,1,0,0|1,0,1]=4 92 B9R1.13 O=C(O)C[C@H]1CCCN1 F11179 [1,0,0,1,0,0|1,0,1]=4 93 B9R1.13 O=C(O)C[C@H]1CCCN1 F12356 [1,0,0,1,0,0|1,0,1]=4 94 B9R1.13 O=C(O)C[C@H]1CCCN1 P10210 [1,0,0,1,0,0|1,0,1]=4 95 B9R1.13 O=C(O)C[C@H]1CCNC1 50100 [1,0,0,1,0,0|2,0,0]=4 96 B9R1.13 O=C(O)C[C@H]1CCNC1 P10779 [1,0,0,1,0,0|2,0,0]=4 97 B9R1.13 O=C(O)C[C@H]1CCOC1 68888 [1,0,0,1,0,0|2,0,0]=4 98 B9R1.13 O=C(O)C[C@H]1CCOC1 68890 [1,0,0,1,0,0|2,0,0]=4 99 B9R1.41 CN1CCC[C@H]1C(=O)O C74581 [1,0,0,1,0,0|2,0,0]=4 100 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O C74853 [1,0,0,1,0,0|1,0,1]=4 101 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O C76009 [1,0,0,1,0,0|1,0,1]=4 102 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O F19718 [1,0,0,1,0,0|1,0,1]=4 103 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O AT13996 [1,0,0,1,0,0|1,0,1]=4 104 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O C10521 [1,0,0,1,0,0|1,0,1]=4 105 B9R1.41 O=C(O)C1CNCC1O 73173 [1,0,0,1,0,0|1,0,1]=4 106 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O 35596 [1,0,0,1,0,0|1,0,1]=4 107 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O 89327 [1,0,0,1,0,0|1,0,1]=4 108 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O P14663 [1,0,0,1,0,0|1,0,1]=4 109 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O P15465 [1,0,0,1,0,0|1,0,1]=4 110 B9R1.48 O=C1CCCNC(=O)C1 F12567 [1,0,0,1,0,0|2,0,0]=4 111 B9R1.67 CC(=O)O[C@H]1CCC1=O P20079 [1,0,0,1,0,0|2,0,0]=4 112 B9R1.84 O=C(O)CCC1CCC1 86885 [1,0,0,1,0,0|1,0,1]=4 113 B9R1.86 CCC1CC1CC(=O)O D79896 [1,0,0,1,0,0|1,0,1]=4 114 B9R1.96 N#CC1CCC1C(=O)O P15990 [1,0,0,1,0,0|1,0,1]=4 115 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)O1 W10212 [0,0,0,1,1,0|1,0,1]=4 116 B9R1.35 NC(=O)[C@@H]1CCC(=O)N1 64802 [0,0,0,1,1,0|2,0,0]=4 117 B9R1.35 O=C(O)C1CCC(O)C1 D70618 [0,0,0,1,1,0|1,0,1]=4 118 B9R1.35 O=C1CC[C@@H](C(=O)[O-])N1 F10334 [0,0,0,1,1,0|1,0,1]=4 119 B9R1.35 O=C1CN[C@H](C(=O)O)C1 P15402 [0,0,0,1,1,0|2,0,0]=4 120 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P11664 [0,0,0,1,1,0|2,0,0]=4 121 B9R1.35 O=C1NC[C@@H](C(=O)O)N1 W16754 [0,0,0,1,1,0|2,0,0]=4 122 B9R1.35 O=C1N[C@H](C(=O)O)CO1 AT13924 [0,0,0,1,1,0|2,0,0]=4 123 B9R1.53 O=C(O)CC1CC(=O)C1 P14795 [0,0,0,1,1,0|1,0,0]=3 124 B9R1.161 NC(=O)C1CC1C(=O)O P15335 [0,0,0,1,1,0|1,0,0]=3 125 B9R1.161 O=C(O)C1OC1C(=O)O D94020 [0,0,0,1,1,0|1,0,0]=3 126 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O I10810 [0,0,0,1,1,0|0,0,0]=2 127 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O P15610 [0,0,0,1,1,0|0,0,0]=2 128 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O P15780 [0,0,0,1,1,0|0,0,0]=2 129 B11R1.178 O=C(O)[C@H]1COC[C@@H]1C(=O)O F20907 [0,0,0,1,0,1|0,0,0]=2 130 B11R1.20 O=C(O)CC1CCC(=O)CC1 AB7696 [0,1,0,1,0,0|1,0,0]=3 131 B11R1.20 O=C(O)CC1CCC(O)CC1 C10165 [0,1,0,1,0,0|1,0,1]=4 132 B11R1.20 O=C(O)CN1CCC(=O)CC1 W10202 [0,1,0,1,0,0|2,0,0]=4 133 B11R1.23 COC(=O)C1CCCC(O)C1 A10766 [0,1,0,1,0,0|1,0,1]=4 134 B11R1.23 COC(=O)[C@@H]1CCCC(=O)N1 72112 [0,1,0,1,0,0|1,0,0]=3 135 B11R1.23 COC(=O)[C@@H]1CCC[C@H](O)C1 P15151 [0,1,0,1,0,0|1,0,1]=4 136 B11R1.23 COC(=O)[C@@H]1CCC[C@H](O)C1 P17744 [0,1,0,1,0,0|1,0,1]=4 137 B11R1.23 COC(=O)[C@@H]1CCC[C@H](O)C1 P18936 [0,1,0,1,0,0|1,0,1]=4 138 B11R1.23 COC(=O)[C@@H]1CNCC(=O)N1 74958 [0,1,0,1,0,0|2,0,0]=4 139 B11R1.23 COC(=O)[C@@H]1CNCC(=O)N1 74999 [0,1,0,1,0,0|2,0,0]=4 140 B11R1.23 COC(=O)[C@@H]1CNCC(=O)N1 76678 [0,1,0,1,0,0|2,0,0]=4 141 B11R1.23 COC(=O)[C@H]1CCC[C@H](O)C1 D79008 [0,1,0,1,0,0|1,0,1]=4 142 B11R1.23 COC(=O)[C@H]1CCC[C@H](O)C1 D79009 [0,1,0,1,0,0|1,0,1]=4 143 B11R1.39 COC(=O)C[C@@H]1CC[C@H](O)C1 P20485 [0,1,0,1,0,0|1,0,1]=4 144 B11R1.39 COC(=O)C[C@H]1CCC(=O)N1 AT10062 [0,1,0,1,0,0|1,0,0]=3 145 B11R1.39 COC(=O)C[C@H]1CC[C@H](O)C1 P20486 [0,1,0,1,0,0|1,0,1]=4 146 B11R1.565 O=C1CCC[C@H](C(=O)O)CC1 64810 [0,1,0,1,0,0|1,0,0]=3 147 B11R1.870 COC(=O)C1CCC1C(=O)O P18466 [0,1,0,1,0,0|0,0,0]=2 148 B11R1.870 COC(=O)[C@H]1CC[C@@H]1C(=O)O 55055 [0,1,0,1,0,0|0,0,0]=2 149 B11R1.870 COC(=O)[C@H]1CC[C@H]1C(=O)O 37911 [0,1,0,1,0,0|0,0,0]=2 150 B11R1.870 COC(=O)[C@H]1CC[C@H]1C(=O)O AT10515 [0,1,0,1,0,0|0,0,0]=2 151 B11R1.175 O=C(O)[C@@H]1CC[C@H](C(=O)O)O1 P13227 [0,1,0,1,0,0|0,0,0]=2 152 B11R1.175 O=C(O)[C@@H]1CN[C@H](C(=O)O)C1 C12284 [0,1,0,1,0,0|1,0,0]=3 153 B11R2.139 O=C1CC2CC(=O)CC2C1 H10082 [0,0,0,2,0,0|2,0,0]=4 154 B11R2.845 O=C(O)[C@@H]1C[C@H]2CC[C@@H]1O2 W14576 [0,0,0,2,0,0|1,0,1]=4 155 B11R2.47 O=C1CC2CCC1CC2=O D83633 [0,0,0,2,0,0|2,0,0]=4 156 B7R0.6 O=C(O)CCC(=O)O D85169 [0,0,0,0,2,0|0,0,0]=2 157 B11R0.30 CC(=O)CCCCCCC(C)=O C73196 [0,0,0,0,0,2|2,0,0]=4 158 B11R0.30 NC(=O)CCSSCCC(N)=O D94434 [0,0,0,0,0,2|2,0,0]=4 159 B11R0.30 O=C(Cl)OCCCCOC(=O)Cl 20544 [0,0,0,0,0,2|2,0,0]=4