PC-Compounds ::= { { id { id cid 53383134 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 9, 12, 6, 11, 12, 8, 9, 39, 16, 18, 7, 9, 34, 10, 35, 36, 13, 14, 15, 17, 37, 38, 16, 19, 18, 40, 41, 42, 43, 44, 45, 46, 47, 48, 20, 22, 23, 21, 24, 49, 25, 50, 28, 29, 26, 51, 27, 52, 25, 53, 54, 30, 55, 30, 56, 31, 57, 32, 58, 59, 33, 60, 33, 61, 62 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 9, below 34, 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 }, conformers { { x { { -4247, 10, -4 }, { 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-4 }, { -73395, 10, -4 }, { -54485, 10, -4 }, { 258, 10, -4 }, { 41412, 10, -4 }, { -74846, 10, -4 }, { 7619, 10, -4 }, { 48627, 10, -4 }, { 31784, 10, -4 } }, y { { 2218, 10, -3 }, { -6972, 10, -4 }, { 6476, 10, -4 }, { 27645, 10, -4 }, { -11847, 10, -4 }, { 15976, 10, -4 }, { 9511, 10, -4 }, { 33852, 10, -4 }, { 22264, 10, -4 }, { 3506, 10, -4 }, { 8835, 10, -4 }, { -4571, 10, -4 }, { 45782, 10, -4 }, { 23585, 10, -4 }, { 38699, 10, -4 }, { -351, 10, -4 }, { -2312, 10, -4 }, { -14209, 10, -4 }, { 20044, 10, -4 }, { 1781, 10, -4 }, { -26725, 10, -4 }, { 5657, 10, -4 }, { -15664, 10, -4 }, { 22064, 10, -4 }, { 12937, 10, -4 }, { 274, 10, -4 }, { -21048, 10, -4 }, { -36034, 10, -4 }, { -29194, 10, -4 }, { -13078, 10, -4 }, { -47813, 10, -4 }, { -40972, 10, -4 }, { -50281, 10, -4 }, { 24519, 10, -4 }, { 1806, 10, -4 }, { 17135, 10, -4 }, { -4339, 10, -4 }, { 11191, 10, -4 }, { 27253, 10, -4 }, { 51313, 10, -4 }, { 52772, 10, -4 }, { 42869, 10, -4 }, { 27662, 10, -4 }, { 14492, 10, -4 }, { 20567, 10, -4 }, { 43466, 10, -4 }, { 30365, 10, -4 }, { 45975, 10, -4 }, { 27647, 10, -4 }, { -5327, 10, -4 }, { 16078, 10, -4 }, { -21964, 10, -4 }, { 30769, 10, -4 }, { 1448, 10, -3 }, { 648, 10, -3 }, { -31442, 10, -4 }, { -3426, 10, -3 }, { -22007, 10, -4 }, { -17269, 10, -4 }, { -55066, 10, -4 }, { -42892, 10, -4 }, { -59452, 10, -4 } }, z { { -24993, 10, -4 }, { -14268, 10, -4 }, { 4682, 10, -4 }, { -10251, 10, -4 }, { 16958, 10, -4 }, { -1668, 10, -4 }, { -5372, 10, -4 }, { -19918, 10, -4 }, { -13648, 10, -4 }, { 657, 10, -3 }, { 17962, 10, -4 }, { -2522, 10, -4 }, { -26331, 10, -4 }, { -30694, 10, -4 }, { -12861, 10, -4 }, { 23687, 10, -4 }, { 2358, 10, -4 }, { 492, 10, -3 }, { 25413, 10, -4 }, { 36706, 10, -4 }, { -1688, 10, -4 }, { 2415, 10, -4 }, { -1593, 10, -4 }, { 38368, 10, -4 }, { 44019, 10, -4 }, { -1479, 10, -4 }, { -5487, 10, -4 }, { -5957, 10, -4 }, { -3654, 10, -4 }, { -5429, 10, -4 }, { -12194, 10, -4 }, { -989, 10, -3 }, { -1416, 10, -3 }, { 4568, 10, -4 }, { -13062, 10, -4 }, { -10116, 10, -4 }, { 11379, 10, -4 }, { 14232, 10, -4 }, { -562, 10, -4 }, { -3292, 10, -3 }, { -18697, 10, -4 }, { -32434, 10, -4 }, { -37546, 10, -4 }, { -26219, 10, -4 }, { -36848, 10, -4 }, { -19894, 10, -4 }, { -8078, 10, -4 }, { -5009, 10, -4 }, { 21883, 10, -4 }, { 41238, 10, -4 }, { 5455, 10, -4 }, { -17, 10, -2 }, { 44038, 10, -4 }, { 54095, 10, -4 }, { -144, 10, -3 }, { -8569, 10, -4 }, { -4441, 10, -4 }, { -407, 10, -4 }, { -8464, 10, -4 }, { -15509, 10, -4 }, { -1143, 10, -3 }, { -19016, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E8FDE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1083007, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45701, 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 { "10554248 39 18336817655641680893", "10721379 63 18267607778395390405", "11093857 51 18267581484453110751", "11421498 54 18198366111352244777", "11443803 9 17611460126827410181", "11445158 3 17982130605641474808", "11488393 25 18044117819218106819", "11763715 3 17487361264762345642", "12058002 1 18335151868611467872", "12156800 1 16412133407779057432", "12788726 201 17029947801556946309", "1361 2 18335715970148627140", "14068700 675 18128265480212621110", "14863182 85 18198613518378824819", "15297060 5 17982742071028038507", "15324884 4 17906415915100474437", "15484559 13 17242457363320320149", "15664445 248 18114460067837376219", "15775530 1 17764271013196266163", "15815584 197 16588590949761955825", "15878777 1 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"2019.06.18" }, value fvec { { 65244, 10, -2 }, { 916, 10, -2 }, { 656, 10, -2 }, { 384, 10, -2 }, { 2401, 10, -2 }, { 466, 10, -2 }, { 418, 10, -2 }, { 6, 10, 0 }, { -259, 10, -2 }, { -1017, 10, -2 }, { -579, 10, -2 }, { -46, 10, -1 }, { -49, 10, -1 }, { -59, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1410918, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3552, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 34, 47, 49, 48, 20, 21, 39, 37, 17, 29, 41, 5, 50, 26, 12, 30, 19, 27, 4, 13, 24, 18, 11, 23, 10, 31, 36, 46, 43, 15, 42, 40, 22, 7, 2, 33, 45, 44, 25, 8, 35, 3, 32, 38, 16, 9, 6, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "44", "1 -0.57", "10 0.14", "11 0.12", "12 0.63", "16 0.18", "17 -0.14", "18 0.36", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.48", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "39 0.37", "4 -0.73", "49 0.15", "5 -0.63", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.36", "60 0.15", "61 0.15", "62 0.15", "8 0.3", "9 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "4 8 13 14 15 hydrophobe", "6 11 16 19 20 24 25 rings", "6 17 22 23 26 27 30 rings", "6 21 28 29 31 32 33 rings", "6 3 5 11 12 16 18 rings" } } }, count { heavy-atom 33, 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 } } }