PC-Compounds ::= { { id { id cid 45853932 }, 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 }, element { s, o, o, o, o, 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, 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, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 17, 23, 8, 12, 18, 31, 11, 25, 32, 9, 11, 36, 17, 24, 11, 14, 33, 10, 34, 35, 15, 16, 19, 20, 17, 21, 22, 37, 38, 39, 18, 40, 26, 41, 25, 21, 42, 22, 43, 44, 45, 24, 27, 28, 26, 46, 29, 47, 30, 48, 30, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 11, bottom 14, below 33, 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 }, conformers { { x { { -25736, 10, -4 }, { 37929, 10, -4 }, { -1169, 10, -3 }, { 46403, 10, -4 }, { -17301, 10, -4 }, { 3924, 10, -3 }, { -24298, 10, -4 }, { 4634, 10, -3 }, { 36167, 10, -4 }, { 21957, 10, -4 }, { 44153, 10, -4 }, { 24419, 10, -4 }, { -3036, 10, -4 }, { 60748, 10, -4 }, { 11571, 10, -4 }, { 19139, 10, -4 }, { -17231, 10, -4 }, { -1632, 10, -4 }, { 17944, 10, -4 }, { 17166, 10, -4 }, { 4216, 10, -4 }, { 3439, 10, -4 }, { -40337, 10, -4 }, { -37573, 10, -4 }, { -4449, 10, -4 }, { 5937, 10, -4 }, { -53303, 10, -4 }, { -4818, 10, -3 }, { -63618, 10, -4 }, { -61112, 10, -4 }, { -7954, 10, -4 }, { -19318, 10, -4 }, { 44244, 10, -4 }, { 37952, 10, -4 }, { 43163, 10, -4 }, { 37446, 10, -4 }, { 62217, 10, -4 }, { 67709, 10, -4 }, { 63369, 10, -4 }, { 14378, 10, -4 }, { 2714, 10, -3 }, { 23415, 10, -4 }, { 22164, 10, -4 }, { -151, 10, -4 }, { -1997, 10, -4 }, { 45, 10, -2 }, { -55333, 10, -4 }, { -4633, 10, -3 }, { -73728, 10, -4 }, { -69261, 10, -4 }, { -1813, 10, -4 }, { -3213, 10, -4 }, { -17183, 10, -4 }, { -16091, 10, -4 }, { -14679, 10, -4 }, { -30104, 10, -4 } }, y { { 216, 10, -2 }, { 24294, 10, -4 }, { -2128, 10, -3 }, { -2736, 10, -4 }, { -28784, 10, -4 }, { -6104, 10, -4 }, { 8256, 10, -4 }, { 16051, 10, -4 }, { -2016, 10, -3 }, { -22435, 10, -4 }, { 1491, 10, -4 }, { 2207, 10, -3 }, { 1749, 10, -3 }, { 2026, 10, -3 }, { -20797, 10, -4 }, { -26194, 10, -4 }, { 15115, 10, -4 }, { -22914, 10, -4 }, { 23399, 10, -4 }, { 18451, 10, -4 }, { 21107, 10, -4 }, { 16161, 10, -4 }, { 14757, 10, -4 }, { 7962, 10, -4 }, { -2667, 10, -3 }, { -2831, 10, -3 }, { 15359, 10, -4 }, { 155, 10, -3 }, { 893, 10, -3 }, { 211, 10, -3 }, { -17429, 10, -4 }, { -326, 10, -2 }, { 17655, 10, -4 }, { -24858, 10, -4 }, { -24747, 10, -4 }, { -1714, 10, -4 }, { 30737, 10, -4 }, { 14041, 10, -4 }, { 19454, 10, -4 }, { -17856, 10, -4 }, { -27484, 10, -4 }, { 26293, 10, -4 }, { 17388, 10, -4 }, { 22063, 10, -4 }, { 13361, 10, -4 }, { -312, 10, -2 }, { 20664, 10, -4 }, { -3815, 10, -4 }, { 9273, 10, -4 }, { -2834, 10, -4 }, { -25087, 10, -4 }, { -7555, 10, -4 }, { -16587, 10, -4 }, { -24738, 10, -4 }, { -42272, 10, -4 }, { -33843, 10, -4 } }, z { { 12064, 10, -4 }, { -5021, 10, -4 }, { 18188, 10, -4 }, { -12317, 10, -4 }, { -7982, 10, -4 }, { 9512, 10, -4 }, { -9962, 10, -4 }, { 2874, 10, -4 }, { 8225, 10, -4 }, { 3947, 10, -4 }, { -996, 10, -4 }, { -411, 10, -3 }, { -2248, 10, -4 }, { 456, 10, -4 }, { 13112, 10, -4 }, { -9187, 10, -4 }, { -1284, 10, -4 }, { 9144, 10, -4 }, { 8175, 10, -4 }, { -15461, 10, -4 }, { 9104, 10, -4 }, { -14531, 10, -4 }, { 5958, 10, -4 }, { -5945, 10, -4 }, { -3991, 10, -4 }, { -13157, 10, -4 }, { 11314, 10, -4 }, { -12706, 10, -4 }, { 4426, 10, -4 }, { -7429, 10, -4 }, { 31404, 10, -4 }, { -21577, 10, -4 }, { 13513, 10, -4 }, { 17965, 10, -4 }, { 1141, 10, -4 }, { 18493, 10, -4 }, { 3287, 10, -4 }, { 6173, 10, -4 }, { -10154, 10, -4 }, { 23171, 10, -4 }, { -16429, 10, -4 }, { 17102, 10, -4 }, { -2505, 10, -3 }, { 18998, 10, -4 }, { -23521, 10, -4 }, { -2351, 10, -3 }, { 20566, 10, -4 }, { -21969, 10, -4 }, { 8401, 10, -4 }, { -12647, 10, -4 }, { 36263, 10, -4 }, { 31537, 10, -4 }, { 37237, 10, -4 }, { -28489, 10, -4 }, { -23789, 10, -4 }, { -23003, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BBACEC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1027721, 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 { 50826, 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 { "10816530 23 17488735830643795676", "1100329 8 18412256255322433678", "11135609 187 18409443704516058825", "11513181 2 17915186710760066910", "11578080 2 17630026382048392266", "12156800 1 17768215223224037506", "12422481 6 18261965131713018195", "13402501 40 18187369821899027056", "1361 2 18341333314144676650", "14394314 77 18343303652548009833", "14725015 67 17899127227071624152", "14787075 74 18335985259759773443", "14840074 17 18334577927841977677", "15001296 14 18411414038095234141", "15297060 5 17918272060726129866", "15721738 202 18273217483158637371", "15968369 153 17985818474777619187", "17138139 8 17985525974403205621", "17492 54 18187375281213832350", "19319366 153 18260539005292816466", "20737093 15 17981847984614722415", "21197605 99 18335993068316714723", "21421861 104 18127143969725451225", "3298306 158 18334014999263197981", "338550 245 18262238957479575069", "3633792 109 18264761075142902213", "3680242 22 18337950086943916986", "38695281 34 18341612573482849541", "4340502 62 18411696612990235044", "463206 1 18411976996849586525", "469060 322 16588295142300193247", "5265222 85 18048048642608704828", "59755656 215 18261108548358575629", "6287921 2 17770784515847722943", "6669772 16 17822006506209608298" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62896, 10, -2 }, { 1152, 10, -2 }, { 43, 10, -1 }, { 186, 10, -2 }, { 636, 10, -2 }, { 255, 10, -2 }, { 67, 10, -2 }, { -695, 10, -2 }, { -51, 10, -2 }, { -195, 10, -2 }, { -44, 10, -2 }, { 7, 10, -1 }, { 114, 10, -2 }, { -123, 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 { 1354821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3485, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 124, 56, 99, 84, 89, 69, 143, 57, 112, 71, 6, 82, 38, 17, 3, 117, 107, 118, 8, 5, 116, 65, 53, 10, 33, 25, 23, 146, 44, 51, 37, 101, 126, 55, 30, 14, 106, 2, 60, 94, 120, 92, 93, 19, 48, 11, 102, 105, 74, 138, 79, 133, 88, 80, 75, 72, 21, 35, 129, 121, 123, 4, 32, 43, 109, 62, 73, 39, 59, 122, 134, 34, 95, 13, 67, 132, 86, 46, 85, 113, 127, 119, 9, 98, 63, 26, 52, 28, 147, 100, 40, 68, 142, 31, 70, 27, 15, 7, 49, 136, 83, 29, 140, 131, 103, 36, 144, 24, 114, 149, 141, 135, 16, 77, 58, 130, 78, 148, 115, 41, 12, 64, 111, 139, 87, 47, 66, 42, 128, 54, 137, 125, 110, 76, 18, 22, 104, 91, 108, 97, 90, 45, 50, 61, 145, 96, 20, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.08", "10 -0.14", "11 0.57", "12 0.08", "13 0.05", "15 -0.15", "16 -0.15", "17 0.33", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.04", "24 0.23", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "32 0.28", "36 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "6 -0.73", "7 -0.57", "8 0.34", "9 0.44" } }, { 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 { 9, 10, 0 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 1 7 17 23 24 rings", "6 10 15 16 18 25 26 rings", "6 12 13 19 20 21 22 rings", "6 23 24 27 28 29 30 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }