PC-Compounds ::= { { id { id cid 14536621 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { s, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 15, 16, 28, 6, 7, 8, 11, 13, 14, 24, 28, 62, 9, 32, 33, 10, 34, 35, 11, 36, 37, 10, 38, 39, 40, 41, 12, 42, 43, 44, 45, 15, 17, 16, 18, 22, 23, 20, 46, 27, 47, 21, 26, 29, 48, 25, 28, 24, 49, 50, 25, 51, 30, 52, 53, 54, 55, 31, 56, 57, 30, 58, 59, 60, 61, 63, 64, 65, 66 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 8, bottom 12, below 42, parity any, type tetrahedral }, tetrahedral { center 19, above 21, top 26, bottom 29, below 48, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -39424, 10, -4 }, { 24904, 10, -4 }, { 6135, 10, -4 }, { -19384, 10, -4 }, { 2832, 10, -3 }, { 18682, 10, -4 }, { -2405, 10, -4 }, { 86, 10, -4 }, { 21012, 10, -4 }, { 715, 10, -3 }, { -10464, 10, -4 }, { -4464, 10, -4 }, { -13664, 10, -4 }, { -32886, 10, -4 }, { -21739, 10, -4 }, { -42865, 10, -4 }, { 233, 10, -4 }, { -36907, 10, -4 }, { 43918, 10, -4 }, { 586, 10, -3 }, { 47669, 10, -4 }, { -16021, 10, -4 }, { -56229, 10, -4 }, { 42733, 10, -4 }, { -2273, 10, -4 }, { 48797, 10, -4 }, { -50194, 10, -4 }, { 20233, 10, -4 }, { 48834, 10, -4 }, { -59871, 10, -4 }, { 44223, 10, -4 }, { 17737, 10, -4 }, { 26948, 10, -4 }, { -10779, 10, -4 }, { -6399, 10, -4 }, { -3664, 10, -4 }, { 9022, 10, -4 }, { 27348, 10, -4 }, { 25929, 10, -4 }, { 4682, 10, -4 }, { 6768, 10, -4 }, { -16187, 10, -4 }, { 2296, 10, -4 }, { -11971, 10, -4 }, { 1352, 10, -4 }, { 6653, 10, -4 }, { -30001, 10, -4 }, { 3295, 10, -3 }, { 58591, 10, -4 }, { 43703, 10, -4 }, { -22241, 10, -4 }, { -63963, 10, -4 }, { 46727, 10, -4 }, { 46261, 10, -4 }, { 1858, 10, -4 }, { 4523, 10, -3 }, { 59755, 10, -4 }, { -52936, 10, -4 }, { 44892, 10, -4 }, { 45512, 10, -4 }, { 59771, 10, -4 }, { 24189, 10, -4 }, { -70213, 10, -4 }, { 47171, 10, -4 }, { 48739, 10, -4 }, { 33332, 10, -4 } }, y { { 18835, 10, -4 }, { 38171, 10, -4 }, { -26006, 10, -4 }, { -1565, 10, -4 }, { 15242, 10, -4 }, { -25245, 10, -4 }, { -34946, 10, -4 }, { -12929, 10, -4 }, { -39677, 10, -4 }, { -46043, 10, -4 }, { -13075, 10, -4 }, { -12351, 10, -4 }, { 10335, 10, -4 }, { -302, 10, -3 }, { 20445, 10, -4 }, { 5767, 10, -4 }, { 12785, 10, -4 }, { -13021, 10, -4 }, { 2724, 10, -4 }, { 24565, 10, -4 }, { 15414, 10, -4 }, { 3226, 10, -3 }, { 4324, 10, -4 }, { 15674, 10, -4 }, { 343, 10, -2 }, { -10459, 10, -4 }, { -1438, 10, -3 }, { 26664, 10, -4 }, { 4082, 10, -4 }, { -572, 10, -3 }, { -23151, 10, -4 }, { -18884, 10, -4 }, { -21512, 10, -4 }, { -38971, 10, -4 }, { -30024, 10, -4 }, { -9158, 10, -4 }, { -762, 10, -3 }, { -44881, 10, -4 }, { -40265, 10, -4 }, { -49978, 10, -4 }, { -54373, 10, -4 }, { -22368, 10, -4 }, { -3949, 10, -4 }, { -11612, 10, -4 }, { -21432, 10, -4 }, { 7492, 10, -4 }, { -20288, 10, -4 }, { 2268, 10, -4 }, { 16472, 10, -4 }, { 24203, 10, -4 }, { 40016, 10, -4 }, { 11032, 10, -4 }, { 7317, 10, -4 }, { 24873, 10, -4 }, { 43521, 10, -4 }, { -11079, 10, -4 }, { -10434, 10, -4 }, { -2225, 10, -3 }, { -3911, 10, -4 }, { 13565, 10, -4 }, { 3784, 10, -4 }, { 6059, 10, -4 }, { -6753, 10, -4 }, { -31948, 10, -4 }, { -24094, 10, -4 }, { -2331, 10, -3 } }, z { { -9955, 10, -4 }, { -5981, 10, -4 }, { -9025, 10, -4 }, { 2242, 10, -4 }, { -6465, 10, -4 }, { -16502, 10, -4 }, { -1684, 10, -3 }, { -6976, 10, -4 }, { -20719, 10, -4 }, { -20975, 10, -4 }, { 4156, 10, -4 }, { 18179, 10, -4 }, { -2927, 10, -4 }, { 6318, 10, -4 }, { -8504, 10, -4 }, { 1659, 10, -4 }, { -2423, 10, -4 }, { 1544, 10, -3 }, { 16894, 10, -4 }, { -7408, 10, -4 }, { 8949, 10, -4 }, { -13551, 10, -4 }, { 579, 10, -3 }, { -55, 10, -2 }, { -13009, 10, -4 }, { 10563, 10, -4 }, { 19551, 10, -4 }, { -6646, 10, -4 }, { 31352, 10, -4 }, { 14695, 10, -4 }, { 17619, 10, -4 }, { -25398, 10, -4 }, { -104, 10, -2 }, { -11063, 10, -4 }, { -25801, 10, -4 }, { -16582, 10, -4 }, { -4042, 10, -4 }, { -1344, 10, -3 }, { -30481, 10, -4 }, { -30888, 10, -4 }, { -13857, 10, -4 }, { 3174, 10, -4 }, { 1983, 10, -3 }, { 26086, 10, -4 }, { 20149, 10, -4 }, { 4475, 10, -4 }, { 19581, 10, -4 }, { 17336, 10, -4 }, { 8873, 10, -4 }, { 14195, 10, -4 }, { -17974, 10, -4 }, { 21, 10, -2 }, { -11314, 10, -4 }, { -10303, 10, -4 }, { -17004, 10, -4 }, { 238, 10, -4 }, { 1005, 10, -3 }, { 26516, 10, -4 }, { 37699, 10, -4 }, { 35718, 10, -4 }, { 31845, 10, -4 }, { -7555, 10, -4 }, { 17832, 10, -4 }, { 11805, 10, -4 }, { 27535, 10, -4 }, { 18707, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00DDCFAD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1097356, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50776, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10305334 12 17391045081103286624", "12422481 6 18410853248394142947", "12839892 36 18269844279794191991", "131258 38 17240472625000244970", "13140716 1 17107919050498434149", "14395042 24 17981871258120657031", "14840074 17 18411978100308002590", "150020 26 18125424334024705242", "15064986 96 18198332971558557922", "15403338 16 17458892808184662306", "15420108 30 17909552001778955628", "15775530 1 18048318847205940013", "15968369 26 18119524345591829604", "16728300 4 17895737552465583299", "19319366 153 17388828762563403476", "1979834 28 18343027678780021386", "20028762 73 18056769947422994351", "21033648 29 17986646265347147184", "22182313 1 18266179435655330823", "23559900 14 18048609122391175247", "238918 7 18340757144693355510", "3493558 16 17413038590676668497", "4017518 198 17914639343475334894", "5265222 85 18050308125897473340" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 621, 10, 0 }, { 1116, 10, -2 }, { 526, 10, -2 }, { 237, 10, -2 }, { 255, 10, -2 }, { 218, 10, -2 }, { 84, 10, -2 }, { -44, 10, -2 }, { 903, 10, -2 }, { -332, 10, -2 }, { -478, 10, -2 }, { -163, 10, -2 }, { 17, 10, -1 }, { 224, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1297074, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3533, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 84, 46, 50, 147, 137, 21, 185, 60, 88, 68, 148, 31, 125, 132, 65, 15, 105, 164, 119, 108, 126, 12, 153, 161, 136, 156, 157, 11, 78, 58, 103, 135, 86, 20, 159, 96, 89, 53, 43, 127, 145, 107, 75, 19, 63, 67, 118, 104, 106, 130, 169, 57, 152, 144, 44, 47, 180, 6, 166, 117, 72, 33, 151, 28, 59, 98, 141, 52, 113, 34, 94, 79, 51, 149, 123, 158, 155, 8, 140, 116, 111, 14, 71, 16, 101, 142, 181, 154, 99, 56, 35, 66, 55, 146, 150, 162, 70, 163, 102, 129, 128, 184, 121, 18, 25, 80, 29, 139, 26, 120, 138, 83, 64, 143, 54, 134, 97, 172, 170, 90, 133, 49, 131, 39, 122, 100, 23, 48, 74, 73, 9, 175, 173, 115, 82, 85, 62, 69, 183, 40, 22, 110, 7, 36, 177, 124, 61, 95, 76, 42, 5, 167, 182, 109, 178, 41, 4, 91, 176, 37, 179, 38, 81, 160, 13, 93, 32, 112, 165, 87, 2, 77, 24, 45, 3, 92, 114, 174, 10, 30, 171, 168, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "2 -0.57", "20 0.09", "22 -0.15", "23 -0.15", "24 0.3", "25 -0.15", "27 -0.15", "28 0.54", "3 -0.81", "30 -0.15", "4 -0.57", "46 0.15", "47 0.15", "5 -0.73", "51 0.15", "52 0.15", "55 0.15", "58 0.15", "6 0.27", "62 0.37", "63 0.15", "7 0.27", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 104, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 2 acceptor", "1 29 hydrophobe", "1 3 cation", "1 31 hydrophobe", "1 4 cation", "1 5 donor", "5 3 6 7 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 20 22 25 rings", "6 14 16 18 23 27 30 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }