0 B7R0.2 C=C(C=O)OC(C)C 1024bdfd369573a0f4c5c31da01d34c1 [0,1,0,0,0,0|2,0,1]=4 1 B7R0.2 CC(=O)NC(C)CO 5b33fe0ccef9f04a2ffcb97aafaea882 [0,1,0,0,0,0|2,0,1]=4 2 B7R0.2 CC(=O)N[C@@H](C)CO 6858caa5d94a6988c3c1bcaa83d0b2b8 [0,1,0,0,0,0|2,0,1]=4 3 B7R0.2 CC(=O)N[C@H](C)CO 0b20f01b94b45fad0762ce944038f07e [0,1,0,0,0,0|2,0,1]=4 4 B7R0.2 CCC(C)NC(=O)C d52a9bb324dcdb60d53e4e9e2013cb50 [0,1,0,0,0,0|2,0,1]=4 5 B7R0.2 CCN(C)CC(=O)N 58c4f2962e11e395e9dd8c9fccee33dd [0,1,0,0,0,0|2,0,1]=4 6 B7R0.2 CCN(C)CC(=O)O ed00a192e609f5d5786e1c989c44eb8f [0,1,0,0,0,0|1,0,1]=3 7 B7R0.2 CC[C@@H](C)NC(=O)C c6d5d80303dcfd2ae6eb945ac41b31c0 [0,1,0,0,0,0|2,0,1]=4 8 B7R0.2 CC[C@H](C)NC(=O)C 96d2ad332d2a7d6643a2730e644df4f3 [0,1,0,0,0,0|2,0,1]=4 9 B7R0.2 CN(CF)CC(=O)N 35f09c99eb4485b888503c93a96568a5 [0,1,0,0,0,0|2,0,1]=4 10 B7R0.2 CN(CF)CC(=O)O 7d1eb1d71c500640f6029a70869bff49 [0,1,0,0,0,0|1,0,1]=3 11 B7R0.2 CN(CO)CC(=O)N 731e626c7cf4b35c02c8b97f3321d2b5 [0,1,0,0,0,0|2,0,1]=4 12 B7R0.2 CN(CO)CC(=O)O e8788fe9a5132c43f9e5136dbe3278ce [0,1,0,0,0,0|1,0,1]=3 13 B7R0.9 CC(=O)NC(C)(C)C a1c7999946c2b3954cecc4a7e85b6160 [0,1,0,0,0,0|2,0,1]=4 14 B7R0.16 CC(=O)N(C)C(C)C 68e786e7c5c4f60e8b7c36108316ab9e [0,1,0,0,0,0|2,0,1]=4 15 B7R1.20 CC(=O)NC1CC1 d75fb765a64005f603eb0ff25694647c [0,0,0,1,0,0|2,0,1]=4 16 B7R0.6 C=C(C)CNC(=O)C ba52d227895d114ee452b8b037813db9 [0,0,0,0,0,1|1,0,2]=4 17 B7R0.6 CC(=O)CNC(=O)C 982808bac236d2eb3e7a5c9783b91d18 [0,0,0,0,0,1|2,0,1]=4 18 B7R0.6 CC(=O)CNC(C)C afe0e5afa4a4991702b8d7ba141d2521 [0,0,0,0,0,1|1,0,2]=4 19 B7R0.6 CC(=O)COC(C)C 8e58824c7076e094538494c263248304 [0,0,0,0,0,1|1,0,2]=4 20 B7R0.6 CC(=O)NCC(=O)N 92f9d7b7dd1ea6db16db7dd9d0e64155 [0,0,0,0,0,1|2,0,1]=4 21 B7R0.6 CC(=O)NCC(C)C 133e349c691ad200ad773179becc5ae8 [0,0,0,0,0,1|1,0,2]=4 22 B7R0.6 CC(C)NCC(=O)N fce70d443053108c75f9dd76e148c70e [0,0,0,0,0,1|1,0,2]=4 23 B7R0.6 CC(C)NCC(=O)O 43feb4147baaae13baaa9c5f09499603 [0,0,0,0,0,1|0,0,2]=3 24 B7R0.6 CC(C)OCC(=O)N 2925a3543d892638d60eb7349262c8f3 [0,0,0,0,0,1|1,0,2]=4 25 B7R0.6 CC(C)OCC(=O)O 4f99bad05a342ea59eb9c6b2912ac68e [0,0,0,0,0,1|0,0,2]=3 26 B7R0.6 CC(C)OCS(=O)O dcec0ddacfe27b8d3be4af6ba949ffc8 [0,0,0,0,0,1|1,0,2]=4 27 B6R0.1 CC(CO)NC=O 6cb3b07738b3559c75de386eaa588767 [1,1,0,0,0,0|1,0,1]=4 28 B6R0.1 CCC(C)NC=O b39ff0b918608a651b17fb1bcfe748b2 [1,1,0,0,0,0|1,0,1]=4 29 B6R0.1 CCN(C)CC=O 027065f0dd139518bb2cdfff7d6533ae [1,1,0,0,0,0|1,0,1]=4 30 B6R0.1 CC[C@@H](C)NC=O b2daaabeaf297395c554f58ded1a06ac [1,1,0,0,0,0|1,0,1]=4 31 B6R0.1 CC[C@H](C)NC=O de5ee03736ab09026768085a3122631f [1,1,0,0,0,0|1,0,1]=4 32 B6R0.1 C[C@@H](CO)NC=O ec3f1323844b2b166f286f44082a1734 [1,1,0,0,0,0|1,0,1]=4 33 B6R0.1 C[C@H](CO)NC=O 3cbedcbe22de2e07327f619fdeffeaec [1,1,0,0,0,0|1,0,1]=4 34 B6R0.3 CC(C)N(C)C=O ed819c6af0078a1de69f07f4fd8d9ee5 [1,1,0,0,0,0|1,0,1]=4 35 B6R0.4 C=C(C)CNC=O 0d0687e6ed98c39501c4c0fd9c1a287e [1,1,0,0,0,0|0,0,2]=4 36 B6R0.4 CC(=O)CNC=O 799a78176c711722415c8986d9015770 [1,1,0,0,0,0|1,0,1]=4 37 B6R0.4 CC(C)CNC=O e82c18370445f70bde3f0aa61f9296e6 [1,1,0,0,0,0|0,0,2]=4 38 B6R0.4 CC(C)OCC=O 656e3e823b109ec9cd57494110924cc8 [1,1,0,0,0,0|0,0,2]=4 39 B6R0.4 CCNCC(=O)O 4ff54ca579c6d0dc364629f4b9806db8 [1,1,0,0,0,0|0,0,2]=4 40 B6R0.4 CCOCC(=O)O ebe16b0612391447f19756491b2bd7a3 [1,1,0,0,0,0|0,0,2]=4 41 B6R0.4 O=C(O)CNCF d8e91f69db1ad3140a3502718cd0d10f [1,1,0,0,0,0|1,0,1]=4 42 B6R0.4 O=C(O)CNCO 03950869097643d435459ad5a0985e95 [1,1,0,0,0,0|1,0,1]=4 43 B6R0.4 O=C(O)COCF 7c32fa44d83e7ce6c73842137b12fe20 [1,1,0,0,0,0|1,0,1]=4 44 B6R0.5 CC(C)(C)NC=O fd731f01e449e88bdf1e84dfcee6c8d2 [1,1,0,0,0,0|1,0,1]=4 45 B8R0.9 C=C(C)CNC(=O)CO ea98526bca8d7363ad41fae75f4ac9a5 [0,1,0,0,0,1|0,0,2]=4 46 B8R0.9 CC(=O)CNC(=O)CO d375a24b35361625580ca34c6266f702 [0,1,0,0,0,1|1,0,1]=4 47 B8R0.9 CC(=O)NCC(=O)NO 859b03f5192e57ca509f1bfda110b8fd [0,1,0,0,0,1|1,0,1]=4 48 B8R0.9 CC(C)CNC(=O)CO 748dd4a1556e9d036080c13c38338fdb [0,1,0,0,0,1|0,0,2]=4 49 B8R0.9 CC(C)NCC(=O)NO d714842a0c42249cabffc4dfd5ab50bd [0,1,0,0,0,1|0,0,2]=4 50 B8R0.9 CC(CF)OCC(=O)O 72064f294e73f6a982bc7e430390395e [0,1,0,0,0,1|0,0,2]=4 51 B8R0.9 CC(CO)NCC(=O)O 3fa1442f69c9dfa3ad5830b54dce922d [0,1,0,0,0,1|0,0,2]=4 52 B8R0.9 CC(CS)OCC(=O)O 6f586a0cfc007fa60414bad735acd25c [0,1,0,0,0,1|0,0,2]=4 53 B8R0.9 CCC(C)NCC(=O)O f2952a77ab3e8bd898813643bd6d2028 [0,1,0,0,0,1|0,0,2]=4 54 B8R0.9 CCC(C)OCC(=O)O ba461bfe27072cdbfb8d74924722a4e4 [0,1,0,0,0,1|0,0,2]=4 55 B8R0.9 CCN(C)CCC(=O)O 2d55640deefd272dbf27378182c87c56 [0,1,0,0,0,1|1,0,1]=4 56 B8R0.9 CC[C@@H](C)NCC(=O)O 5c12fd5b6d0cdca7f2b2238c17851dd2 [0,1,0,0,0,1|0,0,2]=4 57 B8R0.9 CC[C@@H](C)OCC(=O)O fcbe44d01b8fa575a40781f8929bf942 [0,1,0,0,0,1|0,0,2]=4 58 B8R0.9 CC[C@H](C)NCC(=O)O d0392c98c4a58fa7920a948e7c8055d4 [0,1,0,0,0,1|0,0,2]=4 59 B8R0.9 CC[C@H](C)OCC(=O)O 8b17e83f890f84f235b698dd6e78f10d [0,1,0,0,0,1|0,0,2]=4 60 B8R0.9 CN(CF)CCC(=O)O 2d013e31aee2f0b22eda4a0cee146222 [0,1,0,0,0,1|1,0,1]=4 61 B8R0.9 CN(CO)CCC(=O)O a563a8e06bffade26f5d2de4c2323adb [0,1,0,0,0,1|1,0,1]=4 62 B8R0.9 COC(=O)CNC(=O)C b0f97d8003dd4b6278e13b9959e4a2e1 [0,1,0,0,0,1|1,0,1]=4 63 B8R0.9 COC(=O)CNC(C)C c3733748a55be9c482138184ed5baa45 [0,1,0,0,0,1|0,0,2]=4 64 B8R0.9 COC(=O)COC(C)C 532fce5a880346bf56d52549b85157a8 [0,1,0,0,0,1|0,0,2]=4 65 B8R0.9 C[C@@H](CO)NCC(=O)O a4ded20e76f16f8cb0ed35de8a1798b1 [0,1,0,0,0,1|0,0,2]=4 66 B8R0.9 C[C@H](CO)NCC(=O)O 3604c50bbfd16fc53504ebc03416b43b [0,1,0,0,0,1|0,0,2]=4 67 B8R0.9 C[C@H](CS)OCC(=O)O ec11162dd59d106eaabeedeed690abec [0,1,0,0,0,1|0,0,2]=4 68 B8R0.23 CC(C)N(C)CC(=O)O 402f1d7c3b958af1fceb64bdcde4405c [0,1,0,0,0,1|0,0,2]=4 69 B8R0.23 CC(C)NC(C)C(=O)O 14fb43a096987787a4c4cfde0de411d4 [0,1,0,0,0,1|0,0,2]=4 70 B8R0.23 CC(C)NC(O)C(=O)O 9854a2bbdccc28b8651cc97fd5606c53 [0,1,0,0,0,1|0,0,2]=4 71 B8R0.23 CC(C)N[C@@H](C)C(=O)O 97090174d192ee499ea4beaa2fe31161 [0,1,0,0,0,1|0,0,2]=4 72 B8R0.23 CC(C)N[C@H](C)C(=O)O 1a6c2905adf438d6c173d7efe8c0cadc [0,1,0,0,0,1|0,0,2]=4 73 B8R0.23 CC(C)OC(C)C(=O)O 0a58b34c739ceb5a5963c9b3548f472a [0,1,0,0,0,1|0,0,2]=4 74 B8R0.23 CC(C)O[C@@H](C)C(=O)O 3e6aa85ab276fb2f3b41c452e067b375 [0,1,0,0,0,1|0,0,2]=4 75 B8R0.23 CC(C)O[C@H](C)C(=O)O 3c1a1d8dc45ffece35d6cbe571959a73 [0,1,0,0,0,1|0,0,2]=4 76 B8R0.29 CC(C)(C)NCC(=O)O 139b26a0be92451287fa1082e3371d98 [0,1,0,0,0,1|0,0,2]=4 77 B8R0.2 CC(C(=O)O)N(C)CF a3094bf427f297ebd8902941068ac9f2 [0,2,0,0,0,0|1,0,1]=4 78 B8R0.2 CC(C(=O)O)N(C)CO b0a7b81e88a446de30ff43a7aa3ff0e5 [0,2,0,0,0,0|1,0,1]=4 79 B8R0.2 CC(C)N(C)C(=O)CO d1898419d3ec12ff050916a4a6cb896f [0,2,0,0,0,0|1,0,1]=4 80 B8R0.2 CCN(C)C(=O)C(=O)C f60b3512bf731817ed8f594771284a74 [0,2,0,0,0,0|2,0,0]=4 81 B8R0.2 CCN(C)C(=O)C(=O)N 7875f40b4ff30daf1968926d7731bc9e [0,2,0,0,0,0|2,0,0]=4 82 B8R0.2 CCN(C)C(C)C(=O)O 6f2a7033474106426aec9bd9ed3b37aa [0,2,0,0,0,0|1,0,1]=4 83 B8R0.2 CCN(C)[C@@H](C)C(=O)O ccda40b7947e3ec868172b2d11a39e32 [0,2,0,0,0,0|1,0,1]=4 84 B8R0.2 CCN(C)[C@H](C)C(=O)O a423cd91a719c568f85e9128b6162ae1 [0,2,0,0,0,0|1,0,1]=4 85 B8R0.2 C[C@@H](C(=O)O)N(C)CF 0d6ed7ad4ea7484d5b39a392e405ff32 [0,2,0,0,0,0|1,0,1]=4 86 B8R0.2 C[C@@H](C(=O)O)N(C)CO c3f75a694235527c6388e6d7e2f17c01 [0,2,0,0,0,0|1,0,1]=4 87 B8R0.2 C[C@H](C(=O)O)N(C)CF 61c68bea78cdcd7c2b85cec5a91e35a8 [0,2,0,0,0,0|1,0,1]=4 88 B8R0.2 C[C@H](C(=O)O)N(C)CO 5d794c52438840dfb85878a5327b44ff [0,2,0,0,0,0|1,0,1]=4 89 B8R0.5 C#CCN(C)CC(=O)O 9abb39fbf4cdcac02269d67e50e724b5 [0,2,0,0,0,0|1,0,1]=4 90 B8R0.5 C/C(=C/C(=O)NC#N)/Cl 91c1d67fbfe1f87f85c60fd864454f3c [0,2,0,0,0,0|2,0,0]=4 91 B8R0.5 C/C(=C/C(=O)NC#N)/I c3ddd9178ddc8a636d196244db4d284d [0,2,0,0,0,0|2,0,0]=4 92 B8R0.5 C/C(=C\C(=O)NC#N)/Cl 2f65f4a8d32de1e94238c51469f3f6b8 [0,2,0,0,0,0|2,0,0]=4 93 B8R0.5 C=CCN(C)CC(=O)O 7ee8ca05079b6f72d0f00781a2b17cdf [0,2,0,0,0,0|1,0,1]=4 94 B8R0.5 CC(=CC(=O)NC#N)C 2a32986a582b42b3d043938c8cc97fb5 [0,2,0,0,0,0|1,0,0]=3 95 B8R0.5 CC(=CC(=O)NC#N)I 35073a772bc2a25449ffc096a396693f [0,2,0,0,0,0|2,0,0]=4 96 B8R0.5 CC(CC(=O)O)NCF 84d4be16e4ac304aaa68ed4d36823324 [0,2,0,0,0,0|0,0,2]=4 97 B8R0.5 CC(CC(=O)O)NCO 10996b09f91fab84edb45bd9880e2318 [0,2,0,0,0,0|0,0,2]=4 98 B8R0.5 CC(CC(=O)O)OCF 14e16352da0b978e8e37b50cbc803026 [0,2,0,0,0,0|0,0,2]=4 99 B8R0.5 CCCN(C)CC(=O)O afce971a9549e09777d29f9620e7b765 [0,2,0,0,0,0|1,0,1]=4 100 B8R0.5 CCNC(C)CC(=O)O 29ac9bd89e468a34801bb550215ba942 [0,2,0,0,0,0|0,0,2]=4 101 B8R0.5 CCN[C@@H](C)CC(=O)O 40a529d5929c8901c8f2b9599ed898cd [0,2,0,0,0,0|0,0,2]=4 102 B8R0.5 CCN[C@H](C)CC(=O)O 2f28d4f7bc57f1ad1bf5a4eebcdf11f3 [0,2,0,0,0,0|0,0,2]=4 103 B8R0.5 CCOC(C)CC(=O)O 20f52735b4f115013d658aa30fd851a1 [0,2,0,0,0,0|0,0,2]=4 104 B8R0.5 CCO[C@@H](C)CC(=O)O 2297bbd28bfec2b7a3315f1a1eca242e [0,2,0,0,0,0|0,0,2]=4 105 B8R0.5 CCO[C@H](C)CC(=O)O ccc8e46cafa360247330bb81a3001d13 [0,2,0,0,0,0|0,0,2]=4 106 B8R0.5 CN(CC#N)CC(=O)O bc896e10abdeff2aa8e14b2e3c6e86cb [0,2,0,0,0,0|1,0,1]=4 107 B8R0.5 CN(CC=O)CC(=O)O 4f16c2423e66def517d0d42510089596 [0,2,0,0,0,0|1,0,1]=4 108 B8R0.5 CN(CCF)CC(=O)O 378a586b4ce9b0291e7e9d64e15c1748 [0,2,0,0,0,0|1,0,1]=4 109 B8R0.5 CN(CCO)CC(=O)O e22eedcab85615a7cb9a01481995f5a1 [0,2,0,0,0,0|1,0,1]=4 110 B8R0.5 CN(CCS)CC(=O)O 20a126cdeaa5b2f572a540b4b00dcdb8 [0,2,0,0,0,0|1,0,1]=4 111 B8R0.5 COCN(C)CC(=O)O 38182438be3a4fb938d35352c6bcaa17 [0,2,0,0,0,0|1,0,1]=4 112 B8R0.5 CSCN(C)CC(=O)O f4126c72edd8ab40e4f0e1149e0c0772 [0,2,0,0,0,0|1,0,1]=4 113 B8R0.5 C[C@@H](CC(=O)O)NCF 7b4409b263377324cee992cead4d4496 [0,2,0,0,0,0|0,0,2]=4 114 B8R0.5 C[C@@H](CC(=O)O)NCO 6f9af837429cbf13d74a82abb33116db [0,2,0,0,0,0|0,0,2]=4 115 B8R0.5 C[C@@H](CC(=O)O)OCF 3a1dfbb8c5aec4e4079809a87b6b3981 [0,2,0,0,0,0|0,0,2]=4 116 B8R0.5 C[C@H](CC(=O)O)NCF 6a82f1327e74ba81c2a6e57eb4cb9aac [0,2,0,0,0,0|0,0,2]=4 117 B8R0.5 C[C@H](CC(=O)O)NCO 3ee6882c6b18b0aec7272fad595282f5 [0,2,0,0,0,0|0,0,2]=4 118 B8R0.5 C[C@H](CC(=O)O)OCF 913e08b306bc95c6771408b42aad5ed2 [0,2,0,0,0,0|0,0,2]=4 119 B8R0.16 CCN(CC)CC(=O)O 6fed7892c18c8ce9f89dfe191b146fca [0,2,0,0,0,0|1,0,1]=4 120 B8R0.16 CCN(CF)CC(=O)O 1572f10e4b030a4a402c19f513bf28bb [0,2,0,0,0,0|1,0,1]=4 121 B8R0.16 CCN(CO)CC(=O)O af04d4435f9e87502f4960e4fa163dc7 [0,2,0,0,0,0|1,0,1]=4 122 B8R0.19 CC(CO)NC(=O)CO 36e7f0a9d41f765505ec00dee787948b [0,2,0,0,0,0|1,0,1]=4 123 B8R0.19 CCC(C)NC(=O)CO 33a44afa4449469b04b268f3719a3e59 [0,2,0,0,0,0|1,0,1]=4 124 B8R0.19 CCN(C)CC(=O)CO cfedb43af4bce24aac2f06a8534d30e0 [0,2,0,0,0,0|1,0,1]=4 125 B8R0.19 CCN(C)CC(=O)OC dc6eaad4d2fa330c4e11c97ae3abe5a3 [0,2,0,0,0,0|1,0,1]=4 126 B8R0.19 CC[C@@H](C)NC(=O)CO 102bc53795a33daa61b0e6c2cdbc40e6 [0,2,0,0,0,0|1,0,1]=4 127 B8R0.19 CC[C@H](C)NC(=O)CO 7070ce3ef500a05442ee4538ea055e46 [0,2,0,0,0,0|1,0,1]=4 128 B8R0.19 COC(=O)CN(C)CF 315bad3552c61e9bc012d524d408a643 [0,2,0,0,0,0|1,0,1]=4 129 B8R0.19 COC(=O)CN(C)CO ead5047548ab9512878dca6e9fed3e38 [0,2,0,0,0,0|1,0,1]=4 130 B8R0.19 C[C@@H](CO)NC(=O)CO 4ef5922646eca2409cc0528bbe495536 [0,2,0,0,0,0|1,0,1]=4 131 B8R0.19 C[C@H](CO)NC(=O)CO 02a86c975d92184b3a8afd5bdd788d80 [0,2,0,0,0,0|1,0,1]=4 132 B8R0.24 CC(C)(C)NC(=O)CO 036f0d5d96292df8d1908352e5576a0c [0,2,0,0,0,0|1,0,1]=4 133 B6R1.3 O=CNC1CC1 8f8618d92d234287e5df05f6330bfc1f [1,0,0,1,0,0|1,0,1]=4 134 B8R1.35 O=C(O)CNC1CC1 b2ef6ef58e3db3eafb40e50595acdfb4 [0,0,0,1,0,1|0,0,2]=4 135 B8R1.35 O=C(O)COC1CC1 7246c239d90b158329e958bbc0895f52 [0,0,0,1,0,1|0,0,2]=4 136 B8R1.34 O=C(O)CN1CCC1 ae8e836e7c2a4bf3a61b53e9068f6f2f [0,1,0,1,0,0|1,0,1]=4 137 B8R1.40 O=C(CO)NC1CC1 bb096758b55cfb0505bd2d10961bc923 [0,1,0,1,0,0|1,0,1]=4 138 B8R0.28 C=C(C)CNCC(=O)O d2fb071764818c27006da68838bfc61e [0,0,0,0,0,2|0,0,2]=4 139 B8R0.28 C=C(C)COCC(=O)O 832789ca495f30d4ff4e6ddd8693aa4b [0,0,0,0,0,2|0,0,2]=4 140 B8R0.28 CC(=O)CNCC(=O)O 3b62ba43bac1c68066fe81a9d9795c10 [0,0,0,0,0,2|1,0,1]=4 141 B8R0.28 CC(=O)COCC(=O)O f81228ab107345361ebd98034538304d [0,0,0,0,0,2|1,0,1]=4 142 B8R0.28 CC(=O)NCC=C(C)C 7c7868b44759d01e31a9aacecfcd8b3c [0,0,0,0,0,2|1,0,0]=3 143 B8R0.28 CC(C)CNCC(=O)O e07c47544f784e3ece77975eaa39fa62 [0,0,0,0,0,2|0,0,2]=4 144 B8R0.28 CC(C)COCC(=O)O 569b76ca429bc6806415c3ae92c5e81d [0,0,0,0,0,2|0,0,2]=4 145 B8R0.28 CC(C)NCCC(=O)O f0554134cac289d8b7cbdbda8f5830d8 [0,0,0,0,0,2|0,0,2]=4 146 B8R0.28 CC(C)OCCC(=O)O a2f1c0df938b61e89340f22784f5d552 [0,0,0,0,0,2|0,0,2]=4 147 B8R0.28 CN(C)CNCC(=O)O e6fa8314318b79cfd8ae4ca00ea3b758 [0,0,0,0,0,2|1,0,1]=4 148 B8R0.28 CN(C)COCC(=O)O fc3ba42b9747b2743ad7eda51803bfcf [0,0,0,0,0,2|1,0,1]=4