0 B8R0.23 CC(=O)N[C@@H](C)C(N)=O FD21101 [0,0,0,0,0,0|2,0,0]=2 1 B8R0.23 CC(C)O[C@@H](C)C(=O)O AT22894 [0,0,0,0,0,0|2,0,1]=3 2 B8R0.23 C[C@H](NC(=N)N)C(=O)O C15104 [0,0,0,0,0,0|4,0,0]=4 3 B8R0.23 C[C@H](NC(N)=O)C(=O)O AT23076 [0,0,0,0,0,0|3,0,0]=3 4 B8R0.23 NC(=O)[C@@H](N)CC(=O)O FD21180 [0,0,0,0,0,0|4,0,0]=4 5 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] C15723 [0,0,0,0,0,0|4,0,0]=4 6 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 12185 [0,0,0,0,0,0|4,0,0]=4 7 B8R0.23 O=C(O)C[C@H](F)C(=O)O AC5755 [0,0,0,0,0,0|4,0,0]=4 8 B8R0.23 [15NH2]C(=O)C[C@H]([15NH2])C(=O)O 41391 [0,0,0,0,0,0|4,0,0]=4 9 B8R0.23 [15NH2][C@@H](CC(=O)O)C(=O)O 41415 [0,0,0,0,0,0|4,0,0]=4 10 B7R0.2 C=C(C)C[C@@H](C)CC T70395 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.2 CC(=O)N[C@@H](C)CO C91213 [1,0,0,0,0,0|1,0,2]=4 12 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.6 C=C(Br)CNC(C)=O AC9658 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.6 CC(=O)NN=C(C)C C12737 [1,0,0,0,0,0|3,0,0]=4 15 B7R0.6 CC(=S)NCC(=O)O D92690 [1,0,0,0,0,0|2,1,0]=4 16 B9R0.11 C=C(C)CC(C)(C)C(=O)O E72364 [0,1,0,0,0,0|3,0,0]=4 17 B9R0.11 C[C@](O)(CC(=O)O)C(=O)O AT23394 [0,1,0,0,0,0|3,0,0]=4 18 B9R0.23 CCC(=O)[C@@H](C)CN(C)C 12890 [0,1,0,0,0,0|3,0,0]=4 19 B9R0.23 CNC(=O)[C@H](C)NC(C)=O FD21102 [0,1,0,0,0,0|1,0,0]=2 20 B9R0.23 COC(=O)[C@@H](C)CN(C)C C80074 [0,1,0,0,0,0|3,0,0]=4 21 B9R0.23 COC(=O)[C@@H](N)CC(N)=O F53379 [0,1,0,0,0,0|3,0,0]=4 22 B9R0.39 CC(=O)N[C@@H](CO)C(=O)O W10597 [0,1,0,0,0,0|2,0,0]=3 23 B9R0.39 CC(=O)N[C@@H](CS)C(N)=O C15712 [0,1,0,0,0,0|2,0,0]=3 24 B9R0.39 NC(=O)N[C@@H](CO)C(=O)O AT23081 [0,1,0,0,0,0|3,0,0]=4 25 B9R0.42 CNC(=O)N[C@@H](C)C(=O)O AT23080 [0,1,0,0,0,0|2,0,0]=3 26 B9R0.42 COC(=O)C[C@H](C)C(=O)O FD10315 [0,1,0,0,0,0|2,0,0]=3 27 B9R0.42 COC(=O)C[C@H](O)C(=O)O AT10894 [0,1,0,0,0,0|3,0,0]=4 28 B9R0.42 COC(=O)N[C@@H](C)C(=O)O 93826 [0,1,0,0,0,0|2,0,0]=3 29 B9R0.57 C[C@H](NS(C)(=O)=O)C(=O)O AT10436 [0,1,0,0,0,0|3,0,0]=4 30 B9R0.57 C[C@H](NS(C)(=O)=O)C(=O)O AT10471 [0,1,0,0,0,0|3,0,0]=4 31 B9R1.35 CC(=O)N1CCC(=O)C1 C74751 [0,0,0,1,0,0|2,0,0]=3 32 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53665 [0,0,0,1,0,0|1,0,0]=2 33 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P15832 [0,0,0,1,0,0|3,0,0]=4 34 B9R1.35 O=C1NC[C@@H](C(=O)O)O1 W19722 [0,0,0,1,0,0|2,0,0]=3 35 B9R1.35 O=C1N[C@H](C(=O)O)CO1 93866 [0,0,0,1,0,0|3,0,0]=4 36 B9R1.69 CC1=NN(C)C(=O)CC1 N16893 [0,0,0,1,0,0|3,0,0]=4 37 B9R1.152 O=C1CC(F)(C(=O)O)C1 F53583 [0,0,0,1,0,0|3,0,0]=4 38 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O P18271 [0,0,0,1,0,0|3,0,0]=4 39 B7R0.16 C=C(C)[C@H](N)C(=O)O N10436 [0,0,0,0,1,0|3,0,0]=4 40 B6R0.4 CCONC(C)=O AT24904 [2,0,0,0,0,0|1,0,1]=4 41 B6R0.4 COCOC(C)=O D72003 [2,0,0,0,0,0|1,0,0]=3 42 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [2,0,0,0,0,0|1,0,0]=3 43 B6R0.3 C[C@H](ON)C(=O)O AT14508 [2,0,0,0,0,0|2,0,0]=4 44 B8R0.5 CCC[C@H](C)OC(C)=O 73904 [1,1,0,0,0,0|0,0,1]=3 45 B8R0.3 COC(=O)[C@H](C)NC=O FD21108 [1,1,0,0,0,0|1,0,0]=3 46 B8R0.15 CCO[C@@H](CC)C(=O)O AC6373 [1,1,0,0,0,0|1,0,1]=4 47 B8R0.9 CC(=O)OC[C@@H](O)CO A10893 [1,1,0,0,0,0|0,0,2]=4 48 B8R0.9 CNC(=O)NCC(=O)O AT23077 [1,1,0,0,0,0|2,0,0]=4 49 B8R0.9 NCC(=O)NCC(N)=O AC8959 [1,1,0,0,0,0|2,0,0]=4 50 B8R0.9 [15NH2]CC(=O)CCC(=O)O D98679 [1,1,0,0,0,0|2,0,0]=4 51 B10R0.43 CC(=O)NCC(C)(C)C(=O)O W18327 [0,1,0,0,0,1|2,0,0]=4 52 B10R0.44 COC(=O)N[C@@H](C)CC(=O)O 93916 [0,1,0,0,0,1|2,0,0]=4 53 B10R0.47 C=CC(=O)OC(C)(C)C(=O)O C11641 [0,2,0,0,0,0|1,0,1]=4 54 B10R0.47 COC(=O)NC(C)(C)C(=O)O 93838 [0,2,0,0,0,0|2,0,0]=4 55 B10R0.46 COC(=O)C[C@H](C)C(=O)OC 65404 [0,2,0,0,0,0|1,0,0]=3 56 B10R0.46 COC(=O)[C@H](C)NC(=O)CCl AB7490 [0,2,0,0,0,0|1,0,0]=3 57 B10R0.23 C#CC[C@H](NC(C)=O)C(=O)O 50378 [0,2,0,0,0,0|2,0,0]=4 58 B10R0.23 COC[C@H](NC(C)=O)C(=O)O W18557 [0,2,0,0,0,0|2,0,0]=4 59 B10R0.53 CC[C@H](NC(=O)CN)C(=O)O T72891 [0,2,0,0,0,0|2,0,0]=4 60 B10R0.53 CC[C@H](NC(=O)OC)C(=O)O 93827 [0,2,0,0,0,0|2,0,0]=4 61 B10R0.53 CC[C@H](NC(=O)OC)C(=O)O 93828 [0,2,0,0,0,0|2,0,0]=4 62 B10R0.162 CC(=O)CN(C(C)=O)C(C)=O SC3701 [0,2,0,0,0,0|2,0,0]=4 63 B10R0.162 CC(=O)O[C@H](C(=O)O)C(C)C C11725 [0,2,0,0,0,0|1,0,0]=3 64 B10R0.26 CCOC(=O)N[C@@H](C)C(=O)O 93835 [0,2,0,0,0,0|2,0,0]=4 65 B10R0.26 CCOC(=O)N[C@@H](C)C(=O)O 93836 [0,2,0,0,0,0|2,0,0]=4 66 B8R1.1 CC[C@H]1CCC(=O)C1 W18649 [1,0,0,1,0,0|1,0,1]=4 67 B8R1.1 CC[C@H]1CCC(=O)N1 D72846 [1,0,0,1,0,0|1,0,1]=4 68 B8R1.1 O=C1CC[C@H](CBr)O1 C12574 [1,0,0,1,0,0|1,0,1]=4 69 B8R1.4 C[C@H]1CC(=O)CCN1 W10112 [1,0,0,1,0,0|2,0,0]=4 70 B8R1.4 C[C@H]1CCCC(=O)C1 90784 [1,0,0,1,0,0|1,0,1]=4 71 B8R1.4 C[C@H]1CCCC(=O)N1 90463 [1,0,0,1,0,0|1,0,1]=4 72 B8R1.18 CC1=C(C)OC(=O)N1 AT18454 [1,0,0,1,0,0|1,0,1]=4 73 B8R1.18 CC1CC(=O)OC1C AC8330 [1,0,0,1,0,0|0,0,1]=3 74 B8R1.18 CC1CC(=O)OC1O S10278 [1,0,0,1,0,0|1,0,1]=4 75 B8R1.18 C[C@@H]1NC(=O)NC1=O A12693 [1,0,0,1,0,0|2,0,0]=4 76 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21041 [1,0,0,1,0,0|2,0,0]=4 77 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21044 [1,0,0,1,0,0|2,0,0]=4 78 B8R1.18 C[C@@H]1OC(=O)NC1=O D75118 [1,0,0,1,0,0|1,0,0]=3 79 B8R1.18 C[C@@H]1SC(=O)NC1=O D73569 [1,0,0,1,0,0|1,1,0]=4 80 B8R1.7 CC(=O)[C@@H]1CCCN1 F13089 [1,0,0,1,0,0|1,0,1]=4 81 B8R1.7 CC(=O)[C@@H]1CCCO1 74204 [1,0,0,1,0,0|0,0,1]=3 82 B8R1.7 CC(=O)[C@H]1CCNC1 78818 [1,0,0,1,0,0|2,0,0]=4 83 B8R1.7 O=C(O)[C@@H]1CCNO1 AT14856 [1,0,0,1,0,0|2,0,0]=4 84 B8R1.3 C=C1CCC(=O)CC1 57377 [1,0,0,1,0,0|2,0,0]=4 85 B8R1.3 O=C1CCC(=O)NN1 D87745 [1,0,0,1,0,0|2,0,0]=4 86 B8R1.3 O=C1COC(=O)CN1 P10244 [1,0,0,1,0,0|1,0,0]=3 87 B10R1.13 CC(=O)C1CCC(=O)CC1 F53160 [0,0,0,1,0,1|1,0,0]=3 88 B10R1.13 O=C1CC[C@@H](C(=O)O)NC1 P10634 [0,0,0,1,0,1|2,0,0]=4 89 B10R1.470 C[C@@]1(C(=O)O)CNC(=O)C1 AT19127 [0,0,0,1,0,1|2,0,0]=4 90 B10R1.54 CC(=O)O[C@H]1CC[C@H](N)C1 C93262 [0,0,0,1,0,1|1,0,1]=4 91 B10R1.54 O=C(O)C[C@H]1CCC(=O)C1 88864 [0,0,0,1,0,1|2,0,0]=4 92 B10R1.54 O=C(O)C[C@H]1CCC(=O)N1 AT18840 [0,0,0,1,0,1|2,0,0]=4 93 B10R1.59 C[C@H]1OC(=O)N[C@@H]1C(=O)O 93924 [0,0,0,1,0,1|2,0,0]=4 94 B10R1.14 COC(=O)[C@@H]1CNC(=O)O1 94948 [0,1,0,1,0,0|1,0,0]=3 95 B10R1.64 O=C(O)C[C@H]1CCNC1=O AT19070 [0,1,0,1,0,0|2,0,0]=4 96 B10R1.194 CN1C(=O)CC[C@H]1C(N)=O F13274 [0,1,0,1,0,0|2,0,0]=4 97 B10R1.408 COC(=O)[C@H]1C[C@@H]1C(=O)O P19172 [0,1,0,1,0,0|2,0,0]=4 98 B10R1.30 CC[C@@H]1NC(=O)CNC1=O D72769 [0,1,0,1,0,0|2,0,0]=4 99 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 70893 [0,1,0,1,0,0|2,0,0]=4 100 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 C14251 [0,1,0,1,0,0|2,0,0]=4 101 B10R1.113 O=C1CNC[C@@H](C(=O)O)N1 76385 [0,1,0,1,0,0|2,0,0]=4 102 B10R1.113 O=C1CSC[C@@H](C(=O)O)N1 AT25443 [0,1,0,1,0,0|2,0,0]=4 103 B10R1.361 CC(=O)N1CC[C@H]1C(=O)O A50756 [0,1,0,1,0,0|2,0,0]=4 104 B10R1.118 C[C@@H]1NC(=O)[C@H](C)NC1=O AT17302 [0,1,0,1,0,0|2,0,0]=4 105 B10R2.60 O=C1CC2CC1CC2=O AC5793 [0,0,0,2,0,0|1,0,0]=3 106 B8R0.28 CC(=O)CCCC(C)=O AC9369 [1,0,0,0,0,1|1,0,0]=3