PC-Compounds ::= { { id { id cid 55719406 }, 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 }, element { s, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 14, 17, 13, 20, 27, 30, 26, 11, 13, 14, 12, 13, 35, 14, 15, 18, 20, 41, 23, 26, 46, 12, 31, 32, 33, 34, 16, 17, 20, 36, 37, 40, 19, 38, 39, 21, 22, 24, 42, 25, 43, 24, 25, 44, 45, 27, 28, 29, 47, 30, 48, 49 }, order { single, single, double, double, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single } }, 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 }, conformers { { x { { 63089, 10, -4 }, { 34693, 10, -4 }, { 20537, 10, -4 }, { -62203, 10, -4 }, { -54467, 10, -4 }, { 54116, 10, -4 }, { 53194, 10, -4 }, { 40017, 10, -4 }, { 872, 10, -3 }, { -44259, 10, -4 }, { 66443, 10, -4 }, { 66347, 10, -4 }, { 4594, 10, -3 }, { 5101, 10, -3 }, { 41123, 10, -4 }, { 29625, 10, -4 }, { 52906, 10, -4 }, { -2388, 10, -4 }, { -13386, 10, -4 }, { 19399, 10, -4 }, { -21805, 10, -4 }, { -15257, 10, -4 }, { -33966, 10, -4 }, { -32095, 10, -4 }, { -25547, 10, -4 }, { -53619, 10, -4 }, { -63257, 10, -4 }, { -73618, 10, -4 }, { -79296, 10, -4 }, { -71998, 10, -4 }, { 66381, 10, -4 }, { 75255, 10, -4 }, { 736, 10, -2 }, { 68119, 10, -4 }, { 49692, 10, -4 }, { 33421, 10, -4 }, { 24581, 10, -4 }, { 1203, 10, -4 }, { -6072, 10, -4 }, { 55948, 10, -4 }, { 8562, 10, -4 }, { -20435, 10, -4 }, { -8765, 10, -4 }, { -38178, 10, -4 }, { -26888, 10, -4 }, { -44959, 10, -4 }, { -76734, 10, -4 }, { -87659, 10, -4 }, { -72483, 10, -4 } }, y { { -6638, 10, -4 }, { 29222, 10, -4 }, { -22907, 10, -4 }, { 20143, 10, -4 }, { -2012, 10, -4 }, { 18133, 10, -4 }, { 40807, 10, -4 }, { -1061, 10, -4 }, { -33631, 10, -4 }, { 372, 10, -4 }, { 22822, 10, -4 }, { 3789, 10, -3 }, { 29149, 10, -4 }, { 4288, 10, -4 }, { -14817, 10, -4 }, { -23129, 10, -4 }, { -19706, 10, -4 }, { -37935, 10, -4 }, { -27865, 10, -4 }, { -26376, 10, -4 }, { -2635, 10, -3 }, { -19967, 10, -4 }, { -9043, 10, -4 }, { -16939, 10, -4 }, { -10556, 10, -4 }, { 3275, 10, -4 }, { 14119, 10, -4 }, { 19575, 10, -4 }, { 29592, 10, -4 }, { 29546, 10, -4 }, { 20271, 10, -4 }, { 18509, 10, -4 }, { 41145, 10, -4 }, { 43319, 10, -4 }, { 50181, 10, -4 }, { -32544, 10, -4 }, { -17741, 10, -4 }, { -40189, 10, -4 }, { -47368, 10, -4 }, { -29981, 10, -4 }, { -35908, 10, -4 }, { -32454, 10, -4 }, { -21026, 10, -4 }, { -16366, 10, -4 }, { -4467, 10, -4 }, { 5772, 10, -4 }, { 16723, 10, -4 }, { 36039, 10, -4 }, { 35273, 10, -4 } }, z { { -4133, 10, -4 }, { 8478, 10, -4 }, { -11862, 10, -4 }, { -9799, 10, -4 }, { 16609, 10, -4 }, { -26, 10, -4 }, { 61, 10, -3 }, { 6103, 10, -4 }, { 5004, 10, -4 }, { -4439, 10, -4 }, { -6143, 10, -4 }, { -43, 10, -2 }, { 3652, 10, -4 }, { 127, 10, -3 }, { 5539, 10, -4 }, { 10585, 10, -4 }, { 299, 10, -4 }, { -3101, 10, -4 }, { -3453, 10, -4 }, { -135, 10, -4 }, { 7566, 10, -4 }, { -14796, 10, -4 }, { -4106, 10, -4 }, { 7239, 10, -4 }, { -15124, 10, -4 }, { 5577, 10, -4 }, { 2337, 10, -4 }, { 9556, 10, -4 }, { 1327, 10, -4 }, { -10334, 10, -4 }, { -16801, 10, -4 }, { -1282, 10, -4 }, { 3219, 10, -4 }, { -13621, 10, -4 }, { 2312, 10, -4 }, { 14736, 10, -4 }, { 18698, 10, -4 }, { -13213, 10, -4 }, { 1097, 10, -4 }, { -1109, 10, -4 }, { 14905, 10, -4 }, { 16456, 10, -4 }, { -23447, 10, -4 }, { 16154, 10, -4 }, { -24029, 10, -4 }, { -1304, 10, -3 }, { 19504, 10, -4 }, { 3607, 10, -4 }, { -1948, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035235EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 617846, 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 { 55824, 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 { "10280341 67 18200300148158228680", "10533779 1 18341599430488058088", "10693767 8 9367050148100888165", "10917259 69 18338518651654425284", "11273773 38 18412824681459533776", "11386260 185 18056482755528769302", "11505856 67 18125711525176287991", "11578821 258 18124593073708282017", "11828042 163 18412552003583596004", "11828042 226 18342736330876686665", "12888983 3 17680134193765987589", "12925494 130 18408602591252904283", "12975358 362 18265074516749132145", "13782708 43 10519984863905993667", "13885169 86 18412267245953905131", "13944108 23 18341050710256250768", "14117953 113 18271526386777230462", "14202776 33 17988072422492158935", "14251764 75 18409728477953150010", "14394314 77 18410015455131782797", "14565420 104 18187364277508523355", "15064981 194 17846781828211138299", "15198563 99 17478913588800720302", "15475509 35 11314322649693796926", "155225 6 18410575093353656049", "15705408 1 15974651320575262911", "15980000 95 17619346950358462863", "16993427 108 11314316066057018775", "19302320 297 18336824200370226538", "19309040 13 18200875179664529014", "2026 5 9367046854404953513", "20691028 202 18410853300113052794", "21585482 111 18335140886417378188", "21585483 110 18411978040584876217", "21647283 7 18186242822712665609", "21792938 79 18116688783357264309", "22122407 14 18338525144584154659", "23569914 152 18057911073616324342", "241686 156 18264773336098606757", "24204213 29 18193830674124560439", "2748736 6 18411408535957050859", "3472631 163 18272649013597701783", "393628 194 18199755752558614313", "397830 11 18335714793634302979", "4169191 19 18340206285643084601", "4258327 124 18201433659121198103", "5104073 3 17895746431023398882", "57724786 102 18410004430082446590", "58902169 19 17773863221430788799", "5951187 136 18343308037619292534", "6036956 94 18341339907611397921", "6058803 2 18195219283125228974" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57285, 10, -2 }, { 2383, 10, -2 }, { 579, 10, -2 }, { 115, 10, -2 }, { 1792, 10, -2 }, { 248, 10, -2 }, { 11, 10, -2 }, { 3131, 10, -2 }, { -49, 10, -2 }, { -45, 10, -1 }, { 21, 10, -2 }, { 106, 10, -2 }, { -24, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1224507, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3189, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 18, 31, 3, 65, 96, 82, 77, 111, 109, 37, 6, 7, 66, 23, 81, 70, 33, 78, 118, 45, 103, 25, 91, 85, 101, 80, 56, 47, 84, 26, 73, 21, 87, 75, 99, 15, 30, 38, 60, 93, 100, 67, 20, 29, 74, 116, 2, 51, 59, 63, 98, 53, 102, 44, 49, 14, 105, 17, 35, 48, 86, 83, 32, 64, 104, 5, 76, 28, 8, 94, 36, 54, 72, 114, 95, 55, 71, 115, 40, 113, 69, 11, 42, 106, 97, 112, 62, 117, 9, 89, 41, 24, 39, 46, 10, 68, 58, 27, 88, 110, 50, 90, 52, 57, 107, 79, 22, 43, 34, 108, 92, 13, 16, 12, 61, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "10 -0.55", "11 0.3", "12 0.3", "13 0.69", "14 0.44", "15 0.05", "16 0.24", "17 -0.11", "18 0.44", "19 -0.14", "2 -0.57", "20 0.57", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 0.71", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.01", "35 0.37", "4 -0.28", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.42", "7 -0.73", "8 -0.57", "9 -0.73" } }, { 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 { 98, 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 { "11", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 9 donor", "5 1 8 14 15 17 rings", "5 4 27 28 29 30 rings", "5 6 7 11 12 13 rings", "6 19 21 22 23 24 25 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }