0 B9R0.7 C=C(Br)CNC(=O)C(C)S 92736c5c862ac88f3042fcb8a43fc6c2 [0,0,0,0,0,0|2,0,2]=4 1 B9R0.7 C=C(C)CNC(=O)C(C)S 165cfbfe1c3a17dfbf079abb026053b7 [0,0,0,0,0,0|2,0,2]=4 2 B9R0.7 CC(=O)CNC(=O)C(C)F c8fd8621d46fbb1d33b1da8b3d9556c9 [0,0,0,0,0,0|2,0,2]=4 3 B9R0.7 CC(=O)CNC(=O)C(C)O 0a8f7b5d647bbfc7a4f1e418388be7b2 [0,0,0,0,0,0|1,1,2]=4 4 B9R0.7 CC(=O)CNC(=O)C(C)S 886081471b35456f10fe336513046676 [0,0,0,0,0,0|1,0,2]=3 5 B9R0.7 CC(=O)CNC(=O)[C@@H](C)F adc2865236bc1aebb56e1a6c96399b3c [0,0,0,0,0,0|2,0,2]=4 6 B9R0.7 CC(=O)CNC(=O)[C@@H](C)O 3522f76a289d3c89064e958894fb4818 [0,0,0,0,0,0|1,1,2]=4 7 B9R0.7 CC(=O)CNC(=O)[C@H](C)F 0fdaed36e4abb93ff2e398f0c35fa2d2 [0,0,0,0,0,0|2,0,2]=4 8 B9R0.7 CC(=O)CNC(=O)[C@H](C)O 747d394a60c6bc0f616f94dfa4a50655 [0,0,0,0,0,0|1,1,2]=4 9 B9R0.7 CC(C)C(C)NCC(=O)O 91d49b00bc2f98925645db40aaffec23 [0,0,0,0,0,0|2,0,2]=4 10 B9R0.7 CC(C)C(C)OCC(=O)O 5453f2b0fdd958a9ddf47053a2bbc46a [0,0,0,0,0,0|3,0,1]=4 11 B9R0.7 CC(C)N(C)CCC(=O)O 9a4c4fa3008269d113851da06265fa69 [0,0,0,0,0,0|4,0,0]=4 12 B9R0.7 CC(C)[C@@H](C)NCC(=O)O b819017e8dd0621ca989217241b6bdfb [0,0,0,0,0,0|2,0,2]=4 13 B9R0.7 CC(C)[C@@H](C)OCC(=O)O 2c14ad2eaa4565aa59675b4818dba2b0 [0,0,0,0,0,0|3,0,1]=4 14 B9R0.7 CC(C)[C@H](C)NCC(=O)O 8157acac1e55fcb782ad50d024aa8bbc [0,0,0,0,0,0|2,0,2]=4 15 B9R0.7 CC(C)[C@H](C)OCC(=O)O f61a165279ed49217ae1638fda607d49 [0,0,0,0,0,0|3,0,1]=4 16 B9R0.7 CC(F)C(=O)NCC(=O)N b4e9bbaa5c9232eccb202df9c104c2b5 [0,0,0,0,0,0|2,0,2]=4 17 B9R0.7 CC(O)C(=O)NCC(=O)N 4747243f3a3dce7abbde8e50e545aabd [0,0,0,0,0,0|1,1,2]=4 18 B9R0.7 CC(O)C(C)NCC(=O)O 6fd6b2ea1088c99dba5e071db522af6e [0,0,0,0,0,0|1,1,2]=4 19 B9R0.7 CC(O)CNC(=O)C(C)S 0310cdca6fc7815b5d7a1494facfc170 [0,0,0,0,0,0|1,0,3]=4 20 B9R0.7 CC(S)C(=O)NCC(=O)N 59e1f032a2035a59926a12f9112a438d [0,0,0,0,0,0|1,0,2]=3 21 B9R0.7 CC(S)C(=O)NC[C@@H](C)O 0c8cb9d83c2437d1683d7bec00852f8d [0,0,0,0,0,0|1,0,3]=4 22 B9R0.7 CC(S)C(=O)NC[C@H](C)O 6c7b408ad33f9b889b8d325ac0f56488 [0,0,0,0,0,0|1,0,3]=4 23 B9R0.7 CC(S)C(C)OCC(=O)N e54b95b00c0da3ace09de2f308d0efaa [0,0,0,0,0,0|3,0,1]=4 24 B9R0.7 CC(S)C(C)OCC(=O)O 1c77a3f15c2b77600079151ecb5a4c83 [0,0,0,0,0,0|2,0,1]=3 25 B9R0.7 C[C@@H](F)C(=O)NCC(=O)N 666466885c5ffc4668b2016fa7862308 [0,0,0,0,0,0|2,0,2]=4 26 B9R0.7 C[C@@H](O)C(=O)NCC(=O)N f697dbaff080a3a7407c6e23b34317b7 [0,0,0,0,0,0|1,1,2]=4 27 B9R0.7 C[C@H](F)C(=O)NCC(=O)N 527aa7596148ca998385b9cc3cb74c65 [0,0,0,0,0,0|2,0,2]=4 28 B9R0.7 C[C@H](O)C(=O)NCC(=O)N 280736d2b85a1b592f3396387fa06168 [0,0,0,0,0,0|1,1,2]=4 29 B8R0.8 CC(S)C(=O)NCCO 3004d33b884c289d9839660aa24797db [1,0,0,0,0,0|0,0,3]=4 30 B8R0.8 CC(S)C(C)OCC=O be24c910a021f9f13deb5a032f14acad [1,0,0,0,0,0|2,0,1]=4 31 B8R0.9 CC(=O)CNC(=O)CS 5d679f8f3bae9d6c5d53fb6156c809ab [1,0,0,0,0,0|1,0,2]=4 32 B8R0.9 CC(CS)OCC(=O)O 6f586a0cfc007fa60414bad735acd25c [1,0,0,0,0,0|2,0,1]=4 33 B8R0.9 CCC(=O)NCC(=O)C 5911502c3a8395822fc4c0959647e135 [1,0,0,0,0,0|1,0,2]=4 34 B8R0.9 CCC(=O)NCC(=O)N 07cfd3edf39ace2eb27c9b7f36ff92b5 [1,0,0,0,0,0|1,0,2]=4 35 B8R0.9 CCC(C)NCC(=O)O f2952a77ab3e8bd898813643bd6d2028 [1,0,0,0,0,0|1,0,2]=4 36 B8R0.9 CCC(C)OCC(=O)O ba461bfe27072cdbfb8d74924722a4e4 [1,0,0,0,0,0|2,0,1]=4 37 B8R0.9 CCN(C)CCC(=O)O 2d55640deefd272dbf27378182c87c56 [1,0,0,0,0,0|3,0,0]=4 38 B8R0.9 CC[C@@H](C)NCC(=O)O 5c12fd5b6d0cdca7f2b2238c17851dd2 [1,0,0,0,0,0|1,0,2]=4 39 B8R0.9 CC[C@@H](C)OCC(=O)O fcbe44d01b8fa575a40781f8929bf942 [1,0,0,0,0,0|2,0,1]=4 40 B8R0.9 CC[C@H](C)NCC(=O)O d0392c98c4a58fa7920a948e7c8055d4 [1,0,0,0,0,0|1,0,2]=4 41 B8R0.9 CC[C@H](C)OCC(=O)O 8b17e83f890f84f235b698dd6e78f10d [1,0,0,0,0,0|2,0,1]=4 42 B8R0.9 C[C@H](CS)OCC(=O)O ec11162dd59d106eaabeedeed690abec [1,0,0,0,0,0|2,0,1]=4 43 B8R0.9 NC(=O)CNC(=O)CS 6e683197f6fdcf4c8284917873578464 [1,0,0,0,0,0|1,0,2]=4 44 B8R0.28 CC(C)CNCC(=O)O e07c47544f784e3ece77975eaa39fa62 [1,0,0,0,0,0|1,0,2]=4 45 B8R0.28 CC(C)COCC(=O)O 569b76ca429bc6806415c3ae92c5e81d [1,0,0,0,0,0|2,0,1]=4 46 B8R0.28 CC(C)NCCC(=O)O f0554134cac289d8b7cbdbda8f5830d8 [1,0,0,0,0,0|3,0,0]=4 47 B8R0.28 CC(C)OCCC(=O)O a2f1c0df938b61e89340f22784f5d552 [1,0,0,0,0,0|3,0,0]=4 48 B8R0.28 CC(F)COCC(=O)O 5825b41f210e11c756bbcfb99cc1b006 [1,0,0,0,0,0|2,0,1]=4 49 B8R0.28 CC(O)CNCC(=O)O 0fd36ebbcdac4288c2c1e57036c66736 [1,0,0,0,0,0|0,1,2]=4 50 B8R0.28 CC(S)COCC(=O)N 82763365c9d88e903f647e90bafc9568 [1,0,0,0,0,0|2,0,1]=4 51 B8R0.28 CC(S)COCC(=O)O 572404985c8dcbb1715d2ff9748114ee [1,0,0,0,0,0|1,0,1]=3 52 B8R0.28 C[C@@H](F)COCC(=O)O d9eb7ecba762e434dc71a2e535d45ab3 [1,0,0,0,0,0|2,0,1]=4 53 B8R0.28 C[C@@H](O)CNCC(=O)O 6173ec4fb928b6f3ec52f242f1027a0f [1,0,0,0,0,0|0,1,2]=4 54 B8R0.28 C[C@H](F)COCC(=O)O 5eaade2b5a7f385567c5eb3b69b32ab7 [1,0,0,0,0,0|2,0,1]=4 55 B8R0.28 C[C@H](O)CNCC(=O)O 369122c3216fc4d9a4a5ea858770fa62 [1,0,0,0,0,0|0,1,2]=4 56 B10R0.13 CC(S)C(=O)N(C)CC(=O)N cca4337fd74b56008a9831c530df6213 [0,1,0,0,0,0|1,0,2]=4 57 B10R0.57 CC[C@H](S)C(=O)NCC(=O)C 340f1f5d93300e4f10d0f66b2771b311 [0,1,0,0,0,0|1,0,2]=4 58 B10R0.57 CC[C@H](S)C(=O)NCC(=O)N 399bff0fb05cd5370f4bf06819f64431 [0,1,0,0,0,0|1,0,2]=4 59 B10R0.57 CSC(C)C(=O)NCC(=O)C e471e697ad206bd9ae98969712270316 [0,1,0,0,0,0|1,0,2]=4 60 B10R0.57 CSC(C)C(=O)NCC(=O)N ff75b992e8f85cd273c7e8e2d2d7c37d [0,1,0,0,0,0|1,0,2]=4 61 B10R0.82 CNC(=O)CNC(=O)C(C)S b05f933bfec5bde0d0f03c22739010c5 [0,1,0,0,0,0|1,0,2]=4 62 B10R0.82 COC(=O)CNC(=O)C(C)F 845dc194d104a90e1272d19387a861aa [0,1,0,0,0,0|1,0,2]=4 63 B10R0.82 COC(=O)CNC(=O)C(C)O 9c207fb23fc23b3a1dffeaf2959b5cd9 [0,1,0,0,0,0|0,1,2]=4 64 B10R0.82 COC(=O)CNC(=O)C(C)S 04fcade7132f3a24b752cfac6084ce10 [0,1,0,0,0,0|0,0,2]=3 65 B10R0.82 COC(=O)CNC(=O)[C@@H](C)F a78a525d15139383fa208b719f8eddc2 [0,1,0,0,0,0|1,0,2]=4 66 B10R0.82 COC(=O)CNC(=O)[C@@H](C)O 9aa806081251a8b56520da114b38e86d [0,1,0,0,0,0|0,1,2]=4 67 B10R0.82 COC(=O)CNC(=O)[C@H](C)F 1a910af2cd874309734299e0f4a616f0 [0,1,0,0,0,0|1,0,2]=4 68 B10R0.82 COC(=O)CNC(=O)[C@H](C)O 36ceaf8accad5322ebb2c2881bdedfd7 [0,1,0,0,0,0|0,1,2]=4 69 B10R0.82 COC(=O)COC(C)C(C)S f253ab11255e306a528b99ee66258432 [0,1,0,0,0,0|2,0,1]=4 70 B10R0.84 CC(C)C(CO)NCC(=O)O b360c3cc7a04e2733d4d14809a9156d9 [0,1,0,0,0,0|1,0,2]=4 71 B10R0.84 CC(C)[C@@H](CO)NCC(=O)O 4ce1b60412678734584bf58d36169e5e [0,1,0,0,0,0|1,0,2]=4 72 B10R0.84 CC(C)[C@H](CO)NCC(=O)O ebc15f022e55e9093b156b4ca2ed3a62 [0,1,0,0,0,0|1,0,2]=4 73 B10R0.84 CC(O)C(CO)NCC(=O)O b6c39e72d2fd4e329c3eb7e99ae22e43 [0,1,0,0,0,0|0,1,2]=4 74 B10R0.84 C[C@@H](O)[C@@H](CO)NCC(=O)O 06862d308a61f089a5dd145af6da049c [0,1,0,0,0,0|0,1,2]=4 75 B10R0.84 C[C@@H](O)[C@H](CO)NCC(=O)O 9d31486dc6fbd406af98a510a4d100c0 [0,1,0,0,0,0|0,1,2]=4 76 B10R0.84 C[C@H](O)[C@@H](CO)NCC(=O)O c57c2b990d3f200b2d59ecb388c256bb [0,1,0,0,0,0|0,1,2]=4 77 B10R0.84 C[C@H](O)[C@H](CO)NCC(=O)O 56201e263bc630fe5f098e22da8929d8 [0,1,0,0,0,0|0,1,2]=4 78 B10R0.92 CC(S)C(=O)NCS(=O)(=O)O 4879903ad8e3f484f4b686ceab2bd478 [0,1,0,0,0,0|1,0,2]=4 79 B10R0.93 CC(S)C(=O)NC(C)C(=O)N 88c179992a3c90d6a406322b50cdbce8 [0,1,0,0,0,0|1,0,2]=4 80 B10R0.93 CC(S)C(=O)N[C@@H](C)C(=O)N 61960f14d313fb96a39b960c89caff5f [0,1,0,0,0,0|1,0,2]=4 81 B10R0.93 CC(S)C(=O)N[C@H](C)C(=O)N 2a792091ac7be9a0dd310383ca6a262e [0,1,0,0,0,0|1,0,2]=4 82 B8R0.23 CC(C)N(C)CC(=O)O 402f1d7c3b958af1fceb64bdcde4405c [0,0,0,0,1,0|3,0,0]=4 83 B10R0.98 CC(C)C(=O)CNCC(=O)O 8ed5b3370ff7d5dbd3c0423e8479d275 [0,0,0,0,0,1|1,0,2]=4 84 B10R0.98 CC(C)C(=O)COCC(=O)O 1655cfb509453ac94e8240636a508fab [0,0,0,0,0,1|2,0,1]=4 85 B10R0.98 CC(C)C(O)CNCC(=O)O 105b5c192facc83f2cd90448165318e4 [0,0,0,0,0,1|1,0,2]=4 86 B10R0.98 CC(S)C(=O)NCCC(=O)N 69dcf83015273436d09b7ea976f702cf [0,0,0,0,0,1|1,0,2]=4 87 B10R0.98 CC(S)C(=O)NCCS(=O)O dd54e08ee96f6eafabe27b35034c2104 [0,0,0,0,0,1|1,0,2]=4 88 B7R0.4 CC(S)COCC=O 15ebcb7a251dae8d81b8432f521474d6 [2,0,0,0,0,0|1,0,1]=4 89 B7R0.4 CCCNCC(=O)O 1172f6559bfe8e46309ea809f909cc38 [2,0,0,0,0,0|0,0,2]=4 90 B7R0.4 CCCOCC(=O)O 23aff310a77cf1d0723d729060ccc5ab [2,0,0,0,0,0|1,0,1]=4 91 B7R0.4 CCNCCC(=O)O 88c0515bc1747e6ea081f59eb14f48f3 [2,0,0,0,0,0|2,0,0]=4 92 B7R0.4 CCOCCC(=O)O b43dd4fe6d8527741fde301ee2762516 [2,0,0,0,0,0|2,0,0]=4 93 B7R0.4 O=C(O)CNCCS a3afb9ba49fa1ab4342d38d48d1d7ee5 [2,0,0,0,0,0|0,0,2]=4 94 B7R0.4 O=C(O)COCCS d255bc31bb2be8a37fe42b47fabd36dd [2,0,0,0,0,0|1,0,1]=4 95 B9R0.24 CCC(=O)NCC(=O)NO 07ad78ca4776594e09bc2b7c3a7c2f28 [1,1,0,0,0,0|0,0,2]=4 96 B9R0.24 CCC(=O)NCC(=O)OC 5f6ec2d5f91cea317b39ea7a589feebf [1,1,0,0,0,0|0,0,2]=4 97 B9R0.24 COC(=O)CNC(=O)CS 6e06f3ed9018d8a3d709b154968f670a [1,1,0,0,0,0|0,0,2]=4 98 B9R0.43 CCC(CO)NCC(=O)O 586189b2332a32af4757091d48666a8a [1,1,0,0,0,0|0,0,2]=4 99 B9R0.43 CC[C@@H](CO)NCC(=O)O ca5de122a401b27aebff33f963871c41 [1,1,0,0,0,0|0,0,2]=4 100 B9R0.43 CC[C@H](CO)NCC(=O)O e8d663c48b3ee956fc556faee09136e0 [1,1,0,0,0,0|0,0,2]=4 101 B9R0.48 CCCC(=S)OCC(=O)O 1c62169da41f2cb2acdc293fd6559f2d [1,1,0,0,0,0|1,1,0]=4 102 B9R0.1 COC(=O)COCC(C)S 972eb2e1b84baea6663e77547a586ced [1,1,0,0,0,0|1,0,1]=4 103 B9R0.1 O=C(O)COCC(S)CS b6b6009a9d63c8f64670de6b0713a6af [1,1,0,0,0,0|1,0,1]=4 104 B9R0.56 CC(C)(S)COCC(=O)O 179792a8f36e7a74693997e52ca1a93c [1,1,0,0,0,0|1,0,1]=4 105 B9R0.39 CC(C)N(CO)CC(=O)O e1dd4cae1a1fde80fd16a2a4a1b81f5e [0,1,0,0,1,0|2,0,0]=4 106 B11R0.109 CC(S)C(=O)NCCC(=O)NO 3eb8c0710c3444ded0a1094c81753d47 [0,1,0,0,0,1|0,0,2]=4 107 B11R0.109 COC(=O)CCNC(=O)C(C)S eaba140f1a08a479072de15e564a4c6b [0,1,0,0,0,1|0,0,2]=4 108 B11R0.92 COC(=O)CN(C)C(=O)C(C)S 9e6f29e14a194fe3fb9179f3543753fb [0,2,0,0,0,0|0,0,2]=4 109 B11R0.120 CC[C@H](S)C(=O)NCC(=O)NO 2a3f0df415315ae8fed48ee2062219c7 [0,2,0,0,0,0|0,0,2]=4 110 B11R0.120 CC[C@H](S)C(=O)NCC(=O)OC 1c39df399b64d0fcb48a77c0898a345c [0,2,0,0,0,0|0,0,2]=4 111 B11R0.120 COC(=O)CNC(=O)C(C)SC f5864dcbee56aad71defae45d78d4465 [0,2,0,0,0,0|0,0,2]=4 112 B11R0.141 CCOC(=O)CNC(=O)C(C)S 22e0cb4306dab2e0e7aaf043a1d52a92 [0,2,0,0,0,0|0,0,2]=4 113 B7R0.2 CCN(C)CC(=O)O ed00a192e609f5d5786e1c989c44eb8f [1,0,0,0,1,0|2,0,0]=4 114 B9R0.55 CC(S)COCCC(=O)O b635c1384c7caeef54ad902ade79227f [1,0,0,0,0,1|1,0,1]=4