0 B7R0.16 CC(C)C(C(O)=O)=O AK-82417 [0,0,0,0,0,0|1,0,1]=2 1 B7R0.16 CC(C)C(C([O-])=O)=O AK109059 [0,0,0,0,0,0|1,0,2]=3 2 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.16 CC(C)C(N)C(C)C AK167760 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.16 CC(C)C(O)C(O)=O AK140040 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [0,0,0,0,0,0|0,0,0]=0 6 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [0,0,0,0,0,0|1,0,0]=1 7 B7R0.16 CN(C(C(=O)O)=O)C AK-49052 [0,0,0,0,0,0|2,0,1]=3 8 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [0,0,0,0,0,0|1,0,0]=1 9 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [0,0,0,0,0,0|2,0,0]=2 10 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [0,0,0,0,0,0|1,0,0]=1 11 B7R0.16 NC(C(O)=O)C(O)=O AK-49231 [0,0,0,0,0,0|2,0,1]=3 12 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [0,0,0,0,0,0|1,0,0]=1 13 B7R0.16 N[C@@H]([C@H](O)C)C(N)=O AK-81288 [0,0,0,0,0,0|2,0,0]=2 14 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [0,0,0,0,0,0|1,0,0]=1 15 B7R0.16 N[C@H](C(C)C)C(N)=O AK-49356 [0,0,0,0,0,0|1,0,0]=1 16 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [0,0,0,0,0,0|1,0,0]=1 17 B7R0.16 O=C(C(C(N)=O)N)N AK-48787 [0,0,0,0,0,0|3,0,1]=4 18 B7R0.16 [C@H](N)(C(C)C)C(N)=O AK-81293 [0,0,0,0,0,0|1,0,0]=1 19 B6R0.2 C(C(=O)O)N(C)C AK-41194 [1,0,0,0,0,0|1,0,0]=2 20 B6R0.2 CC(C)CB(O)O AK-26354 [1,0,0,0,0,0|1,0,1]=3 21 B6R0.2 CC(NC(C)C)=O AK-86542 [1,0,0,0,0,0|2,0,0]=3 22 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [1,0,0,0,0,0|1,0,0]=2 23 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [1,0,0,0,0,0|1,0,0]=2 24 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [1,0,0,0,0,0|1,0,0]=2 25 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [1,0,0,0,0,0|1,0,1]=3 26 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [1,0,0,0,0,0|1,0,0]=2 27 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [1,0,0,0,0,0|1,0,0]=2 28 B6R0.2 C\C(C)=C\C(O)=O AK-65194 [1,0,0,0,0,0|0,0,2]=3 29 B6R0.2 NC(C)CC(C)C AK205814 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.2 O=C([O-])C[S+](C)C AK543883 [1,0,0,0,0,0|1,0,1]=3 31 B6R0.2 OC(=O)CC(O)=O AK-98172 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.2 S=C(N)CN(C)C AK-74196 [1,0,0,0,0,0|2,1,0]=4 33 B6R0.3 C(=O)([C@H](N)CS)O AK-51501 [1,0,0,0,0,0|1,0,0]=2 34 B6R0.3 C(C(C(C)C)N)O AK-46643 [1,0,0,0,0,0|0,0,1]=2 35 B6R0.3 C(C(C(O)=O)N)O AK-46543 [1,0,0,0,0,0|1,0,0]=2 36 B6R0.3 C(C(N)C(O)=O)C AK-46591 [1,0,0,0,0,0|0,0,0]=1 37 B6R0.3 C(S)C(N)C(O)=O AK-73021 [1,0,0,0,0,0|1,0,0]=2 38 B6R0.3 CC(C#N)C(O)=O AK544214 [1,0,0,0,0,0|2,0,1]=4 39 B6R0.3 CC(C)C(N)CO AK-62680 [1,0,0,0,0,0|0,0,1]=2 40 B6R0.3 CC(C)\C(N)=N\O AK117017 [1,0,0,0,0,0|1,0,1]=3 41 B6R0.3 CC(N(CC)C)=O AK149250 [1,0,0,0,0,0|3,0,0]=4 42 B6R0.3 CCC(=O)C(O)=O AK-48379 [1,0,0,0,0,0|1,0,1]=3 43 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [1,0,0,0,0,0|1,0,0]=2 44 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [1,0,0,0,0,0|0,0,0]=1 45 B6R0.3 CC[C@H](N)C(N)=O AK-49090 [1,0,0,0,0,0|1,0,0]=2 46 B6R0.3 CC[C@H](N)C(O)=O AK-46752 [1,0,0,0,0,0|0,0,0]=1 47 B6R0.3 CC[C@H](O)C(O)=O AK-34732 [1,0,0,0,0,0|1,0,0]=2 48 B6R0.3 COC(C)C(O)=O AK-49797 [1,0,0,0,0,0|2,0,0]=3 49 B6R0.3 C[C@@H](NC)C(O)=O AK-81255 [1,0,0,0,0,0|2,0,0]=3 50 B6R0.3 C[C@@H](O)[C@H](N)CO AK-61256 [1,0,0,0,0,0|1,0,1]=3 51 B6R0.3 C[C@H](NC)C(O)=O AK134597 [1,0,0,0,0,0|2,0,0]=3 52 B6R0.3 C[C@H](O)[C@@H](N)CO AK-81264 [1,0,0,0,0,0|1,0,1]=3 53 B6R0.3 C[C@H](OC)C(O)=O AK167072 [1,0,0,0,0,0|2,0,0]=3 54 B6R0.3 C\C=C(O)\C(O)=O AK149482 [1,0,0,0,0,0|1,0,2]=4 55 B6R0.3 NC(CO)C(O)=O AK-41368 [1,0,0,0,0,0|1,0,0]=2 56 B6R0.3 N[C@@H](CO)C(N)=O AK-81285 [1,0,0,0,0,0|2,0,0]=3 57 B6R0.3 N[C@@H](CS)C(O)=O AK-48312 [1,0,0,0,0,0|1,0,0]=2 58 B6R0.3 N[C@@H](CS)C(O)=O AK-49861 [1,0,0,0,0,0|1,0,0]=2 59 B6R0.3 N[C@H](CN)C(O)=O AK-31407 [1,0,0,0,0,0|1,0,0]=2 60 B6R0.3 O=C(O)C(C)CBr AK116257 [1,0,0,0,0,0|2,0,0]=3 61 B6R0.3 O=C(O)C(N)CN AK-44800 [1,0,0,0,0,0|1,0,0]=2 62 B6R0.3 O=C(O)C(O)CO AK114312 [1,0,0,0,0,0|2,0,0]=3 63 B6R0.3 O=C(O)[C@@H](N)CN AK-25439 [1,0,0,0,0,0|1,0,0]=2 64 B6R0.3 O=C(O)[C@@H](N)CO AK-73019 [1,0,0,0,0,0|1,0,0]=2 65 B6R0.3 O=C(O)[C@@H](N)CS AK-61915 [1,0,0,0,0,0|1,0,0]=2 66 B6R0.3 O=C(O)[C@@H](O)CN AK-75855 [1,0,0,0,0,0|2,0,0]=3 67 B6R0.3 O=C(O)[C@H](N)CCl AK-90315 [1,0,0,0,0,0|1,0,0]=2 68 B6R0.3 O=C(O)[C@H](N)CCl AK122809 [1,0,0,0,0,0|1,0,0]=2 69 B6R0.3 O=C(O)[C@H](N)CS AK175126 [1,0,0,0,0,0|1,0,0]=2 70 B6R0.3 [C@@H](N)(C(C)C)CO AK-46511 [1,0,0,0,0,0|0,0,1]=2 71 B8R0.2 C([C@@H]([C@H](C(=O)[O-])O)O)O AK-74155 [0,1,0,0,0,0|2,0,1]=4 72 B8R0.2 CC(C(C(OC)=O)N)C AK-41529 [0,1,0,0,0,0|0,0,0]=1 73 B8R0.2 CC(C(N)C(OC)=O)=O AK100204 [0,1,0,0,0,0|1,0,1]=3 74 B8R0.2 CC(C)C(N)C(OC)=O AK133088 [0,1,0,0,0,0|0,0,0]=1 75 B8R0.2 CC(C)[C@H](O)C(OC)=O AK146226 [0,1,0,0,0,0|1,0,0]=2 76 B8R0.2 CC(O)C(N)C(OC)=O AK-77084 [0,1,0,0,0,0|1,0,0]=2 77 B8R0.2 CC[C@H](C)[C@@H](N)C(O)=O AK-72869 [0,1,0,0,0,0|0,0,0]=1 78 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O AK-41239 [0,1,0,0,0,0|1,0,0]=2 79 B8R0.2 C[C@@H](O)[C@@H](N)C(OC)=O AK162652 [0,1,0,0,0,0|1,0,0]=2 80 B8R0.2 C[C@H](O)[C@H](N)C(OC)=O AK-90375 [0,1,0,0,0,0|1,0,0]=2 81 B8R0.2 N[C@@H](C(C)C)C(OC)=O AK-47574 [0,1,0,0,0,0|0,0,0]=1 82 B8R0.2 N[C@@H]([C@@H](C)CC)C(O)=O AK-50075 [0,1,0,0,0,0|0,0,0]=1 83 B8R0.2 N[C@@H]([C@H](O)C)C(OC)=O AK-49761 [0,1,0,0,0,0|1,0,0]=2 84 B8R0.2 N[C@@H]([C@H](OC)C)C(O)=O AK-41699 [0,1,0,0,0,0|0,0,0]=1 85 B8R0.18 CC(C)[C@@H](C(O)=O)NC AK509708 [0,1,0,0,0,0|0,0,0]=1 86 B8R0.18 CC(C)[C@@H](CN)C(O)=O AK119228 [0,1,0,0,0,0|0,0,0]=1 87 B8R0.18 CC(C)[C@@H](NC)C(O)=O AK-89028 [0,1,0,0,0,0|0,0,0]=1 88 B8R0.18 CC(C)[C@H](CN)C(O)=O AK119232 [0,1,0,0,0,0|0,0,0]=1 89 B8R0.18 C[C@@H](O)[C@@H](C(O)=O)NC AK307143 [0,1,0,0,0,0|1,0,0]=2 90 B8R0.27 CC(C)(C)C(N)C(O)=O AK-46692 [0,1,0,0,0,0|0,0,0]=1 91 B8R0.27 CC(C)(C)[C@H](N)C(N)=O AK164248 [0,1,0,0,0,0|1,0,0]=2 92 B8R0.27 CC(C)(C)[C@H](N)C(O)=O AK-47550 [0,1,0,0,0,0|0,0,0]=1 93 B8R0.27 CC(C)(C)[C@H](O)C(O)=O AK135563 [0,1,0,0,0,0|1,0,0]=2 94 B8R0.27 CC(C)(O)[C@@H](N)C(O)=O AK-34222 [0,1,0,0,0,0|0,0,0]=1 95 B8R0.27 CC(C)(O)[C@H](N)C(O)=O AK-34221 [0,1,0,0,0,0|0,0,0]=1 96 B8R0.27 N[C@H](C(C)(C)C)C(=O)O AK-47336 [0,1,0,0,0,0|0,0,0]=1 97 B8R0.37 C(C(=O)N)(N)(C(C)C)C AK-24703 [0,1,0,0,0,0|1,0,0]=2 98 B8R0.37 CC(C)[C@@](C)(N)C(O)=O AK163535 [0,1,0,0,0,0|0,0,0]=1 99 B8R1.50 O=C1OC[C@@H](O)[C@H]1O AK158528 [0,0,0,1,0,0|2,0,0]=3 100 B8R1.54 O=C(O)[C@@H](N)C1CC1 AK-44348 [0,0,0,1,0,0|0,0,0]=1 101 B8R1.54 OC(=O)C(=O)C1CC1 AK110685 [0,0,0,1,0,0|1,0,1]=3 102 B8R1.77 CC1(C)CC1C(O)=O AK-36306 [0,0,0,1,0,0|1,0,0]=2 103 B8R1.77 O=C([C@@H]1C(C)(C)C1)O AK-87982 [0,0,0,1,0,0|1,0,0]=2 104 B8R0.23 C(=O)([C@@H](NC(=O)C)C)O AK-44154 [0,0,0,0,0,1|2,0,1]=4 105 B8R0.23 C(C(C(O)=O)N)C(C)C AK-47516 [0,0,0,0,0,1|0,0,0]=1 106 B8R0.23 CC(C)C(N)CC(O)=O AK124272 [0,0,0,0,0,1|0,0,0]=1 107 B8R0.23 CC(C)C[C@@H](O)C(O)=O AK-90931 [0,0,0,0,0,1|1,0,0]=2 108 B8R0.23 CC(C)C[C@H](Br)C(O)=O AK549141 [0,0,0,0,0,1|1,0,0]=2 109 B8R0.23 CC(C)C[C@H](N)C(O)=O AK-81271 [0,0,0,0,0,1|0,0,0]=1 110 B8R0.23 CC(C)C[C@H](O)C(O)=O AK-58745 [0,0,0,0,0,1|1,0,0]=2 111 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK-86154 [0,0,0,0,0,1|0,0,0]=1 112 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK162605 [0,0,0,0,0,1|0,0,0]=1 113 B8R0.23 CC(C)[C@H](N)CC(O)=O AK-45075 [0,0,0,0,0,1|0,0,0]=1 114 B8R0.23 CC(C)[C@H](N)CC(O)=O AK115403 [0,0,0,0,0,1|0,0,0]=1 115 B8R0.23 C[C@@H](NC(C)=O)C(O)=O AK-80484 [0,0,0,0,0,1|2,0,1]=4 116 B8R0.23 C[C@@H](O)[C@H](N)CC(O)=O AK-23909 [0,0,0,0,0,1|1,0,0]=2 117 B8R0.23 NC(CC(N)=O)C(O)=O AK-44638 [0,0,0,0,0,1|2,0,1]=4 118 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK-81270 [0,0,0,0,0,1|1,0,0]=2 119 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK325911 [0,0,0,0,0,1|1,0,0]=2 120 B8R0.23 N[C@@H](CC(O)=O)C(O)=O AK-81235 [0,0,0,0,0,1|2,0,1]=4 121 B8R0.23 N[C@H](CC(C)C)C(O)=O AK-49689 [0,0,0,0,0,1|0,0,0]=1 122 B8R0.23 N[C@H](CC(N)=O)C(=O)O AK-54079 [0,0,0,0,0,1|2,0,1]=4 123 B8R0.23 N[C@H](CC(O)=O)C(O)=O AK-47468 [0,0,0,0,0,1|2,0,1]=4 124 B8R0.23 O=C(O)[C@@H](N)CC(N)=O AK143332 [0,0,0,0,0,1|2,0,1]=4 125 B5R0.1 C#CCC(O)=O AK106962 [2,0,0,0,0,0|0,0,2]=4 126 B5R0.1 C(C(=O)O)NC AK-47434 [2,0,0,0,0,0|1,0,0]=3 127 B5R0.1 CC#CC(O)=O AK-49957 [2,0,0,0,0,0|0,0,2]=4 128 B5R0.1 CC(N)CCO AK-81869 [2,0,0,0,0,0|1,0,1]=4 129 B5R0.1 CCCB(O)O AK-47948 [2,0,0,0,0,0|1,0,1]=4 130 B5R0.1 CNCC(N)=O AK-90265 [2,0,0,0,0,0|2,0,0]=4 131 B5R0.1 C[C@@H](N)CCO AK-41725 [2,0,0,0,0,0|1,0,1]=4 132 B5R0.1 C[C@@H](O)CCO AK-86774 [2,0,0,0,0,0|1,0,1]=4 133 B5R0.1 C[C@H](N)CCO AK-41726 [2,0,0,0,0,0|1,0,1]=4 134 B5R0.1 NCCC(N)=O AK-26218 [2,0,0,0,0,0|2,0,0]=4 135 B5R0.1 NCCC(O)=O AK-41261 [2,0,0,0,0,0|1,0,0]=3 136 B5R0.1 NOCC(C)C AK-83418 [2,0,0,0,0,0|2,0,0]=4 137 B5R0.1 O=C(N)CSC AK-34209 [2,0,0,0,0,0|2,0,0]=4 138 B5R0.1 O=CCN(C)C AK136086 [2,0,0,0,0,0|1,0,0]=3 139 B5R0.1 O=CCN(C)C AK172998 [2,0,0,0,0,0|1,0,0]=3 140 B5R0.1 O=P(CCN)O AK477259 [2,0,0,0,0,0|2,0,0]=4 141 B5R0.3 C=C[C@H](N)CO AK-78923 [2,0,0,0,0,0|2,0,0]=4 142 B5R0.3 CCC(N)CO AK-57405 [2,0,0,0,0,0|0,0,1]=3 143 B5R0.3 CC[C@@H](O)CO AK110229 [2,0,0,0,0,0|1,0,1]=4 144 B5R0.3 CC[C@H](N)CO AK-86460 [2,0,0,0,0,0|0,0,1]=3 145 B5R0.3 CC[C@H](O)CO AK110230 [2,0,0,0,0,0|1,0,1]=4 146 B5R0.3 O=C[C@H](O)CO AK122382 [2,0,0,0,0,0|2,0,0]=4 147 B5R0.5 CC(B(O)O)C AK-46096 [2,0,0,0,0,0|2,0,0]=4 148 B5R0.5 CC(C)C(N)=O AK-80490 [2,0,0,0,0,0|0,0,1]=3 149 B5R0.5 CC(O)C([O-])=O AK114515 [2,0,0,0,0,0|1,0,1]=4 150 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [2,0,0,0,0,0|1,0,0]=3 151 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [2,0,0,0,0,0|0,0,0]=2 152 B5R0.5 C[C@H](N)C(N)=O AK-46287 [2,0,0,0,0,0|1,0,0]=3 153 B5R0.5 C[C@H](O)C([O-])=O AK121770 [2,0,0,0,0,0|1,0,1]=4 154 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [2,0,0,0,0,0|1,0,0]=3 155 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [2,0,0,0,0,0|0,0,0]=2 156 B5R0.5 N[C@@H](C)C(O)=O AK650445 [2,0,0,0,0,0|0,0,0]=2 157 B7R0.2 CCC(N)CC(O)=O AK-45971 [1,1,0,0,0,0|1,0,0]=3 158 B7R0.2 CC[C@@H](N)CC(O)=O AK131267 [1,1,0,0,0,0|1,0,0]=3 159 B7R0.2 CC[C@H](N)CC(O)=O AK548217 [1,1,0,0,0,0|1,0,0]=3 160 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [1,1,0,0,0,0|1,0,0]=3 161 B7R0.2 C[C@@H](O)CC(OC)=O AK-54453 [1,1,0,0,0,0|1,0,0]=3 162 B7R0.2 C[C@H](O)CC(OC)=O AK-48318 [1,1,0,0,0,0|1,0,0]=3 163 B7R0.2 N[C@@H](CC(C)C)CO AK-47555 [1,1,0,0,0,0|1,0,1]=4 164 B7R0.2 N[C@@H](CO)CC(O)=O AK-23884 [1,1,0,0,0,0|1,0,0]=3 165 B7R0.2 N[C@H](CC(C)C)CO AK-43973 [1,1,0,0,0,0|1,0,1]=4 166 B7R0.2 O=C(NN)CN(C)C AK-86297 [1,1,0,0,0,0|2,0,0]=4 167 B7R0.2 O=C(O)CC(OC)=O AK-77136 [1,1,0,0,0,0|1,0,1]=4 168 B7R0.2 O=C(O)C[C@H](N)CO AK-72526 [1,1,0,0,0,0|1,0,0]=3 169 B7R0.2 OCC(OC(C)C)=O AK-48397 [1,1,0,0,0,0|1,0,0]=3 170 B7R0.9 CC(C)(N)CC(O)=O AK-40032 [1,1,0,0,0,0|0,0,0]=2 171 B7R0.9 CS(=O)(=O)CC(O)=O AK-82795 [1,1,0,0,0,0|2,0,0]=4 172 B7R0.9 NC(CC(=O)O)(C)C AK-35892 [1,1,0,0,0,0|0,0,0]=2 173 B7R0.9 NC(OC(C)(C)C)=O AK-40118 [1,1,0,0,0,0|2,0,0]=4 174 B7R0.9 O=C([O-])C[N+](C)(C)C AK161873 [1,1,0,0,0,0|1,0,1]=4 175 B7R0.5 C#CCC(N)C(O)=O AK323755 [1,1,0,0,0,0|0,0,1]=3 176 B7R0.5 C#CC[C@@H](N)C(O)=O AK107685 [1,1,0,0,0,0|0,0,1]=3 177 B7R0.5 C#CC[C@@H](N)C(O)=O AK158803 [1,1,0,0,0,0|0,0,1]=3 178 B7R0.5 C#CC[C@H](N)C(O)=O AK-93444 [1,1,0,0,0,0|0,0,1]=3 179 B7R0.5 C#CC[C@H](N)C(O)=O AK110719 [1,1,0,0,0,0|0,0,1]=3 180 B7R0.5 C=CC[C@@H](N)C(O)=O AK-26105 [1,1,0,0,0,0|0,0,1]=3 181 B7R0.5 C=CC[C@@H](N)C(O)=O AK-70926 [1,1,0,0,0,0|0,0,1]=3 182 B7R0.5 C=CC[C@H](N)C(O)=O AK-49452 [1,1,0,0,0,0|0,0,1]=3 183 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [1,1,0,0,0,0|0,0,0]=2 184 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [1,1,0,0,0,0|1,0,0]=3 185 B7R0.5 COCC(N)C(O)=O AK-87739 [1,1,0,0,0,0|0,0,0]=2 186 B7R0.5 NC(CCO)C(O)=O AK-41514 [1,1,0,0,0,0|0,0,0]=2 187 B7R0.5 N[C@H](C(=O)O)COC AK-51321 [1,1,0,0,0,0|0,0,0]=2 188 B7R0.5 O=C(O)C(N)CCN AK-44002 [1,1,0,0,0,0|0,0,0]=2 189 B7R0.5 O=C(O)C(O)CCN AK-75839 [1,1,0,0,0,0|1,0,0]=3 190 B7R0.5 O=C(O)[C@@H](N)CCN AK-30471 [1,1,0,0,0,0|0,0,0]=2 191 B7R0.5 O=C(O)[C@@H](N)COC AK111305 [1,1,0,0,0,0|0,0,0]=2 192 B7R0.5 O=C(O)[C@@H](O)CCN AK-25383 [1,1,0,0,0,0|1,0,0]=3 193 B7R0.5 O=C(O)[C@H](N)CCO AK-27028 [1,1,0,0,0,0|0,0,0]=2 194 B7R0.5 O=C(O)[C@H](N)COC AK-26369 [1,1,0,0,0,0|0,0,0]=2 195 B7R0.5 O=C(O)[C@H](N)COC AK-77409 [1,1,0,0,0,0|0,0,0]=2 196 B7R0.5 [C@@H](C(=O)O)(CCO)N AK-23908 [1,1,0,0,0,0|0,0,0]=2 197 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [1,1,0,0,0,0|0,0,0]=2 198 B7R0.5 [C@H](N)(CSC)C(O)=O AK-44172 [1,1,0,0,0,0|0,0,0]=2 199 B7R0.10 CCC(N)C(OC)=O AK115477 [1,1,0,0,0,0|0,0,0]=2 200 B7R0.10 CC[C@@H](C(OC)=O)N AK342755 [1,1,0,0,0,0|0,0,0]=2 201 B7R0.10 CC[C@@H](N)C(OC)=O AK115954 [1,1,0,0,0,0|0,0,0]=2 202 B7R0.10 CC[C@H](N)C(OC)=O AK158355 [1,1,0,0,0,0|0,0,0]=2 203 B7R0.10 COC(O)C(=O)OC AK-33946 [1,1,0,0,0,0|2,0,0]=4 204 B7R0.10 N[C@@H]([C@@H](C)CC)CO AK-47506 [1,1,0,0,0,0|0,0,1]=3 205 B7R0.10 N[C@H](CO)C(OC)=O AK-44173 [1,1,0,0,0,0|1,0,0]=3 206 B7R0.10 O=C(OC)C(Br)CO AK142725 [1,1,0,0,0,0|2,0,0]=4 207 B7R0.10 O=C(OC)C(N)CO AK-44174 [1,1,0,0,0,0|1,0,0]=3 208 B7R0.10 O=C(OC)[C@@H](C)CBr AK305462 [1,1,0,0,0,0|2,0,0]=4 209 B7R0.10 O=C(OC)[C@@H](C)CO AK-86494 [1,1,0,0,0,0|2,0,0]=4 210 B7R0.10 O=C(OC)[C@@H](N)CO AK-49927 [1,1,0,0,0,0|1,0,0]=3 211 B7R0.10 O=C(OC)[C@H](C)CO AK-86493 [1,1,0,0,0,0|2,0,0]=4 212 B7R0.10 O=C(OC)[C@H](N)CS AK155885 [1,1,0,0,0,0|1,0,0]=3 213 B7R0.10 O=C(OC)[C@H](O)CO AK167363 [1,1,0,0,0,0|2,0,0]=4 214 B7R0.10 O[C@H](C(=O)OC)CO AK-39083 [1,1,0,0,0,0|2,0,0]=4 215 B7R0.10 [C@H](N)(CS)C(OC)=O AK-48929 [1,1,0,0,0,0|1,0,0]=3 216 B7R0.13 BrC[C@](C(=O)O)(C)O AK-34422 [1,1,0,0,0,0|2,0,0]=4 217 B7R0.13 CC(C)(CF)C(O)=O AK-77531 [1,1,0,0,0,0|2,0,0]=4 218 B7R0.13 CCC(C)(C)C(O)=O AK-54450 [1,1,0,0,0,0|1,0,0]=3 219 B7R0.13 N[C@@](C(O)=O)(CC)C AK-81295 [1,1,0,0,0,0|0,0,0]=2 220 B7R0.13 N[C@](C(O)=O)(CC)C AK-81168 [1,1,0,0,0,0|0,0,0]=2 221 B7R0.13 N[C@](CO)(C)C(O)=O AK-33622 [1,1,0,0,0,0|1,0,0]=3 222 B7R0.13 O=C(O)C(C)(C)CO AK113909 [1,1,0,0,0,0|2,0,0]=4 223 B7R0.14 N[C@@H](C(C)(C)C)CO AK-41272 [1,1,0,0,0,0|0,0,1]=3 224 B7R0.14 N[C@H](C(C)(C)C)CO AK-45084 [1,1,0,0,0,0|0,0,1]=3 225 B7R0.15 CC(C)C(CC)CO AK-40568 [1,1,0,0,0,0|1,0,1]=4 226 B7R0.15 CCC(CC)C([O-])=O AK161891 [1,1,0,0,0,0|1,0,1]=4 227 B9R0.11 CC(C)C[C@@](C)(N)C(O)=O AK167463 [0,1,0,0,0,1|0,0,0]=2 228 B9R0.23 CC(C)C[C@@H](N)C(OC)=O AK-49948 [0,1,0,0,0,1|0,0,0]=2 229 B9R0.23 ClCC([C@@H](N)CC(C)C)=O AK-89151 [0,1,0,0,0,1|1,0,0]=3 230 B9R0.23 N[C@@H](CC(C)C)C(OC)=O AK-47588 [0,1,0,0,0,1|0,0,0]=2 231 B9R0.23 O=C(O)CC(N)C(OC)=O AK162672 [0,1,0,0,0,1|1,0,1]=4 232 B9R0.23 O=C(O)C[C@H](N)C(OC)=O AK-41500 [0,1,0,0,0,1|1,0,1]=4 233 B9R0.39 CC(C)C[C@@H](CN)C(O)=O AK119214 [0,1,0,0,0,1|0,0,0]=2 234 B9R0.39 CC(C)C[C@H](CN)C(O)=O AK119217 [0,1,0,0,0,1|0,0,0]=2 235 B9R0.39 CC(C)C[C@H](NC)C(O)=O AK107655 [0,1,0,0,0,1|0,0,0]=2 236 B9R0.39 CC(C)\C=C(C#N)\C(O)=O AK545888 [0,1,0,0,0,1|0,0,2]=4 237 B9R0.42 CC(C(CC(=O)OC)=O)C AK-46521 [0,1,0,0,0,1|1,0,1]=4 238 B9R0.42 CCC(OC(Cl)C(C)C)=O AK-80455 [0,1,0,0,0,1|2,0,0]=4 239 B9R0.42 O=C(O)C(N)CC(OC)=O AK109363 [0,1,0,0,0,1|1,0,1]=4 240 B9R0.42 O=C(O)[C@@H](N)CC(OC)=O AK-48824 [0,1,0,0,0,1|1,0,1]=4 241 B9R0.42 O=C(O)[C@H](N)CC(OC)=O AK112678 [0,1,0,0,0,1|1,0,1]=4 242 B9R0.42 [C@@H](N)(CC(=O)OC)C(O)=O AK-43922 [0,1,0,0,0,1|1,0,1]=4 243 B9R0.57 CC(C)(C)C[C@@H](N)C(O)=O AK130118 [0,1,0,0,0,1|0,0,0]=2 244 B9R0.57 CC(C)(F)C[C@H](N)C(O)=O AK314940 [0,1,0,0,0,1|0,0,0]=2 245 B9R0.79 CC(C)[C@H](O)[C@H](N)C(O)=O AK122524 [0,1,0,0,0,1|0,0,0]=2 246 B9R0.6 CC(C)C(N)C(OCC)=O AK117096 [0,2,0,0,0,0|0,0,0]=2 247 B9R0.6 N[C@H](C(C)C)C(OCC)=O AK-50082 [0,2,0,0,0,0|0,0,0]=2 248 B9R0.6 [C@H](C)(O)[C@@H](N)C(=O)OCC AK-89761 [0,2,0,0,0,0|1,0,0]=3 249 B9R0.6 [C@H](N)(C(C)C)C(=O)OCC AK-46082 [0,2,0,0,0,0|0,0,0]=2 250 B9R0.25 COC([C@@H](N)C(C)(C)C)=O AK-46685 [0,2,0,0,0,0|0,0,0]=2 251 B9R0.25 O=C(OC)C(N)C(F)(F)F AK-58223 [0,2,0,0,0,0|2,0,0]=4 252 B9R0.27 N[C@@H]([C@@H](C)CC)C(OC)=O AK-41506 [0,2,0,0,0,0|0,0,0]=2 253 B9R0.29 [C@H](NC)(C(C)C)C(=O)OC AK-88957 [0,2,0,0,0,0|0,0,0]=2 254 B9R0.54 CC(C(C(O)=O)C(O)=O)C AK-73111 [0,2,0,0,0,0|1,0,0]=3 255 B7R1.2 FC1COC(=O)O1 AK111108 [1,0,0,1,0,0|2,0,0]=4 256 B7R1.2 N[C@@H]1COC(C1)=O AK-41710 [1,0,0,1,0,0|1,0,0]=3 257 B7R1.2 N[C@H]1COC(C1)=O AK-43928 [1,0,0,1,0,0|1,0,0]=3 258 B7R1.2 O=C1NCC(O)C1 AK-64271 [1,0,0,1,0,0|2,0,0]=4 259 B7R1.2 O=C1NC[C@@H](N)C1 AK159176 [1,0,0,1,0,0|2,0,0]=4 260 B7R1.2 O=C1NC[C@H](O)C1 AK-34216 [1,0,0,1,0,0|2,0,0]=4 261 B7R1.2 O=C1OC(C)CC1 AK117314 [1,0,0,1,0,0|2,0,0]=4 262 B7R1.2 O=C1OC[C@@H](C)N1 AK115788 [1,0,0,1,0,0|1,0,0]=3 263 B7R1.2 O=C1OC[C@@H](C)O1 AK109386 [1,0,0,1,0,0|1,0,0]=3 264 B7R1.2 O=C1OC[C@H](C)O1 AK109427 [1,0,0,1,0,0|1,0,0]=3 265 B7R1.2 O[C@@H]1CNC(=O)C1 AK-36094 [1,0,0,1,0,0|2,0,0]=4 266 B7R1.12 O=C(C1C(F)C1)O AK-73995 [1,0,0,1,0,0|1,0,0]=3 267 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [1,0,0,1,0,0|1,0,0]=3 268 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [1,0,0,1,0,0|1,0,0]=3 269 B7R1.4 NC1CONC1=O AK-87856 [1,0,0,1,0,0|2,0,0]=4 270 B7R1.4 NN1CCCC1=O AK-78653 [1,0,0,1,0,0|2,0,0]=4 271 B7R1.4 N[C@@H]1CCC[C@H]1O AK-27349 [1,0,0,1,0,0|1,0,1]=4 272 B7R1.4 N[C@@H]1CCC[C@H]1O AK-36104 [1,0,0,1,0,0|1,0,1]=4 273 B7R1.4 N[C@@H]1CCOC1=O AK-44454 [1,0,0,1,0,0|0,0,0]=2 274 B7R1.4 N[C@H]1CCC[C@@H]1O AK-24345 [1,0,0,1,0,0|1,0,1]=4 275 B7R1.4 N[C@H]1CCC[C@H]1O AK-33189 [1,0,0,1,0,0|1,0,1]=4 276 B7R1.4 N[C@H]1CCOC1=O AK-41531 [1,0,0,1,0,0|0,0,0]=2 277 B7R1.4 N[C@H]1COC[C@H]1N AK-86692 [1,0,0,1,0,0|1,0,1]=4 278 B7R1.4 O=C1C(CCO1)Br AK-35370 [1,0,0,1,0,0|1,0,0]=3 279 B7R1.4 O=C1C(N)CCS1 AK117085 [1,0,0,1,0,0|0,1,0]=3 280 B7R1.4 O=C1NCC[C@@H]1O AK-39196 [1,0,0,1,0,0|2,0,0]=4 281 B7R1.4 O=C1NCC[C@H]1N AK-43088 [1,0,0,1,0,0|1,0,0]=3 282 B7R1.4 O=C1NCC[C@H]1O AK-39107 [1,0,0,1,0,0|2,0,0]=4 283 B7R1.4 O=C1NOC[C@H]1N AK-26256 [1,0,0,1,0,0|2,0,0]=4 284 B7R1.4 O=C1OCCC1N AK543042 [1,0,0,1,0,0|0,0,0]=2 285 B7R1.4 O=C1OCC[C@@H]1O AK-86194 [1,0,0,1,0,0|1,0,0]=3 286 B7R1.4 OC1C(N)CCC1 AK-50447 [1,0,0,1,0,0|1,0,1]=4 287 B7R1.4 OC1CCNC1=O AK-39164 [1,0,0,1,0,0|2,0,0]=4 288 B7R1.4 O[C@@H]1[C@H](N)CCC1 AK-34210 [1,0,0,1,0,0|1,0,1]=4 289 B7R1.4 O[C@H]1COC[C@@H]1N AK129339 [1,0,0,1,0,0|1,0,1]=4 290 B7R1.4 O[C@H]1[C@H](N)CCC1 AK327767 [1,0,0,1,0,0|1,0,1]=4 291 B7R1.18 C(=O)(C1OCC1)O AK-38212 [1,0,0,1,0,0|1,0,0]=3 292 B7R1.18 N1CC[C@@H]1C(=O)O AK-23961 [1,0,0,1,0,0|0,0,0]=2 293 B7R1.18 O=C(C1CCC1)N AK117552 [1,0,0,1,0,0|2,0,0]=4 294 B7R1.18 O=C(C1CNC1)O AK-21934 [1,0,0,1,0,0|2,0,0]=4 295 B7R1.18 O=C([C@@H]1NCC1)O AK118698 [1,0,0,1,0,0|0,0,0]=2 296 B7R1.18 OC(=O)C1CCN1 AK-27256 [1,0,0,1,0,0|0,0,0]=2 297 B7R1.19 O=C(C1(C)CC1)N AK-86702 [1,0,0,1,0,0|2,0,0]=4 298 B7R1.19 O=C(C1(CC1)N)O AK-26748 [1,0,0,1,0,0|0,0,0]=2 299 B7R1.19 OC(=O)C1(Br)CC1 AK-81458 [1,0,0,1,0,0|1,0,0]=3 300 B9R1.35 N1(CC(C(=O)O)CC1)C AK-27826 [0,0,0,1,0,1|2,0,0]=4 301 B9R1.35 O=C(C1CC(N)CC1)O AK-95492 [0,0,0,1,0,1|2,0,0]=4 302 B9R1.35 O=C(O)[C@@H]1NC[C@@H](O)C1 AK-40161 [0,0,0,1,0,1|1,0,0]=3 303 B9R1.35 O=C(O)[C@H]1NC[C@H](O)C1 AK-26056 [0,0,0,1,0,1|1,0,0]=3 304 B9R1.35 O=C([C@@H]1NC[C@@H](N)C1)O AK-42168 [0,0,0,1,0,1|1,0,0]=3 305 B9R1.35 O=C([C@@H]1NC[C@@H](O)C1)O AK-41934 [0,0,0,1,0,1|1,0,0]=3 306 B9R1.35 O=C([C@H]1C[C@@H](N)CC1)O AK159207 [0,0,0,1,0,1|2,0,0]=4 307 B9R1.35 O=C([C@H]1C[C@H](N)CC1)O AK163486 [0,0,0,1,0,1|2,0,0]=4 308 B9R1.35 O=C([C@H]1NC[C@@H](N)C1)O AK133481 [0,0,0,1,0,1|1,0,0]=3 309 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-38980 [0,0,0,1,0,1|1,0,0]=3 310 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-75743 [0,0,0,1,0,1|1,0,0]=3 311 B9R1.35 O=C([C@H]1NC[C@H](O)C1)O AK162668 [0,0,0,1,0,1|1,0,0]=3 312 B9R1.35 O=C1OC[C@@H](C(C)C)N1 AK-36974 [0,0,0,1,0,1|1,0,0]=3 313 B9R1.35 O=C1OC[C@H](C(C)C)N1 AK-33649 [0,0,0,1,0,1|1,0,0]=3 314 B9R1.35 OC(=O)[C@@H]1C[C@H](F)CN1 AK-30114 [0,0,0,1,0,1|1,0,0]=3 315 B9R1.35 O[C@H]1CN[C@H](C1)C(=O)O AK-39011 [0,0,0,1,0,1|1,0,0]=3 316 B9R1.35 [C@H]1(NC[C@H](O)C1)C(=O)O AK-46403 [0,0,0,1,0,1|1,0,0]=3 317 B9R1.38 O=C1NC(C(O1)(C)C)=O AK130093 [0,0,0,1,0,1|1,0,1]=4 318 B9R1.112 O=C(O)[C@@H](N)CC1CC1 AK-46409 [0,0,0,1,0,1|0,0,0]=2 319 B9R1.112 O=C(O)[C@H](N)CC1CC1 AK-44500 [0,0,0,1,0,1|0,0,0]=2 320 B9R1.164 CC1(C)CC(C1)C(O)=O AK-74159 [0,0,0,1,0,1|1,0,0]=3 321 B9R1.41 CN1CCC[C@H]1C(=O)O AK-46644 [0,1,0,1,0,0|2,0,0]=4 322 B9R1.41 O=C(C1N(C)CCC1)O AK125185 [0,1,0,1,0,0|2,0,0]=4 323 B9R1.41 O=C(C1N(C)CCC1)O AK543096 [0,1,0,1,0,0|2,0,0]=4 324 B9R1.41 O=C([C@@H]1N(C)CCC1)O AK165548 [0,1,0,1,0,0|2,0,0]=4 325 B9R1.41 O=C([C@@H]1[C@@H](N)CCC1)O AK129335 [0,1,0,1,0,0|2,0,0]=4 326 B9R1.41 O=C([C@H]1N(C)CCC1)O AK-50484 [0,1,0,1,0,0|2,0,0]=4 327 B9R1.41 O=C([C@H]1NCC[C@H]1O)O AK135074 [0,1,0,1,0,0|1,0,0]=3 328 B9R1.101 O=C(OC)C(N)C1CC1 AK142881 [0,1,0,1,0,0|0,0,0]=2 329 B9R1.101 O=C(OC)[C@@H](N)C1CC1 AK173986 [0,1,0,1,0,0|0,0,0]=2 330 B9R1.110 NC(C1CCC1)C(O)=O AK-88091 [0,1,0,1,0,0|0,0,0]=2 331 B9R1.138 O=C1OCC(C)(C)C1O AK114317 [0,1,0,1,0,0|1,0,0]=3 332 B9R1.168 O=C(C1(N(C)C)CC1)O AK-54131 [0,1,0,1,0,0|2,0,0]=4 333 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [1,0,0,0,0,1|1,0,1]=4 334 B7R0.6 CC(=O)NCC(O)=O AK-49883 [1,0,0,0,0,1|1,0,1]=4 335 B7R0.6 CC(NNC(C)C)=O AK118752 [1,0,0,0,0,1|2,0,0]=4 336 B7R0.6 C[S+](CCC(O)=O)C AK114711 [1,0,0,0,0,1|1,0,0]=3 337 B7R0.6 O=C(O)CCN(C)C AK-33348 [1,0,0,0,0,1|1,0,0]=3 338 B9R0.7 O=C(O)[C@@H](N)CCS(C)=O AK-78295 [0,0,0,0,0,2|2,0,0]=4 339 B9R0.7 O=C(O)[C@@H](N)COC(C)=O AK124368 [0,0,0,0,0,2|1,0,1]=4 340 B9R0.7 [C@H](N)(CCC(C)C)C(O)=O AK-34655 [0,0,0,0,0,2|0,0,0]=2 341 B9R0.53 CC(C)CC(N)CC(O)=O AK-34862 [0,0,0,0,0,2|0,0,0]=2 342 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-44602 [0,0,0,0,0,2|0,0,0]=2 343 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-89143 [0,0,0,0,0,2|0,0,0]=2