PC-Compound ::= { id { id cid 68678774 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29 }, aid2 { 13, 14, 15, 16, 17, 27, 9, 10, 11, 22, 23, 47, 20, 24, 22, 24, 30, 56, 57, 12, 31, 32, 14, 34, 35, 13, 33, 36, 15, 37, 38, 41, 42, 39, 40, 43, 44, 17, 19, 21, 20, 21, 22, 20, 45, 46, 25, 26, 48, 28, 49, 29, 50, 51, 52, 53, 30, 54, 30, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -94372, 10, -4 }, { -22681, 10, -4 }, { -4963, 10, -4 }, { -69484, 10, -4 }, { 38687, 10, -4 }, { 11433, 10, -4 }, { 33493, 10, -4 }, { 94434, 10, -4 }, { -56818, 10, -4 }, { -70185, 10, -4 }, { -80857, 10, -4 }, { -4578, 10, -3 }, { -9395, 10, -3 }, { -83532, 10, -4 }, { -32489, 10, -4 }, { -9768, 10, -4 }, { -954, 10, -4 }, { 16321, 10, -4 }, { -5505, 10, -4 }, { 7511, 10, -4 }, { 1211, 10, -3 }, { 29237, 10, -4 }, { 52654, 10, -4 }, { 24208, 10, -4 }, { 60134, 10, -4 }, { 59049, 10, -4 }, { 4726, 10, -4 }, { 74009, 10, -4 }, { 72925, 10, -4 }, { 80405, 10, -4 }, { -54081, 10, -4 }, { -57706, 10, -4 }, { -80298, 10, -4 }, { -62156, 10, -4 }, { -69227, 10, -4 }, { -80748, 10, -4 }, { -48489, 10, -4 }, { -44372, 10, -4 }, { -84529, 10, -4 }, { -84321, 10, -4 }, { -102411, 10, -4 }, { -95296, 10, -4 }, { -33425, 10, -4 }, { -29919, 10, -4 }, { -12149, 10, -4 }, { 19289, 10, -4 }, { 34916, 10, -4 }, { 27306, 10, -4 }, { 55279, 10, -4 }, { 53436, 10, -4 }, { -196, 10, -4 }, { 13112, 10, -4 }, { 7998, 10, -4 }, { 79728, 10, -4 }, { 77791, 10, -4 }, { 99865, 10, -4 }, { 99077, 10, -4 } }, y { { 4394, 10, -4 }, { 334, 10, -3 }, { 24509, 10, -4 }, { -93, 10, -3 }, { 309, 10, -3 }, { -27539, 10, -4 }, { -19855, 10, -4 }, { 5016, 10, -4 }, { -812, 10, -3 }, { 6308, 10, -4 }, { -1016, 10, -3 }, { 1336, 10, -4 }, { -2447, 10, -4 }, { 13625, 10, -4 }, { -5929, 10, -4 }, { 108, 10, -3 }, { 11687, 10, -4 }, { -4064, 10, -4 }, { -12035, 10, -4 }, { -14861, 10, -4 }, { 9151, 10, -4 }, { -7283, 10, -4 }, { 3558, 10, -4 }, { -29348, 10, -4 }, { 12195, 10, -4 }, { -4593, 10, -4 }, { 34779, 10, -4 }, { 12678, 10, -4 }, { -4107, 10, -4 }, { 4527, 10, -4 }, { -13166, 10, -4 }, { -15982, 10, -4 }, { -17886, 10, -4 }, { 13702, 10, -4 }, { -69, 10, -3 }, { -15139, 10, -4 }, { 5985, 10, -4 }, { 9624, 10, -4 }, { 21386, 10, -4 }, { 18516, 10, -4 }, { -9387, 10, -4 }, { 4762, 10, -4 }, { -13967, 10, -4 }, { -10224, 10, -4 }, { -20492, 10, -4 }, { 17143, 10, -4 }, { 10879, 10, -4 }, { -39584, 10, -4 }, { 18599, 10, -4 }, { -11298, 10, -4 }, { 44317, 10, -4 }, { 33882, 10, -4 }, { 35221, 10, -4 }, { 19448, 10, -4 }, { -10484, 10, -4 }, { 11268, 10, -4 }, { -898, 10, -4 } }, z { { 1205, 10, -3 }, { -12532, 10, -4 }, { -8957, 10, -4 }, { -695, 10, -4 }, { 5654, 10, -4 }, { -1, 10, -4 }, { 5918, 10, -4 }, { 304, 10, -4 }, { -1896, 10, -4 }, { 12076, 10, -4 }, { -188, 10, -3 }, { -6522, 10, -4 }, { -478, 10, -4 }, { 1316, 10, -3 }, { -8079, 10, -4 }, { -8526, 10, -4 }, { -6754, 10, -4 }, { -405, 10, -4 }, { -6231, 10, -4 }, { -2159, 10, -4 }, { -2692, 10, -4 }, { 3669, 10, -4 }, { 4329, 10, -4 }, { 392, 10, -3 }, { 12332, 10, -4 }, { -5011, 10, -4 }, { -69, 10, -2 }, { 10995, 10, -4 }, { -6348, 10, -4 }, { 1657, 10, -4 }, { 7458, 10, -4 }, { -9513, 10, -4 }, { 59, 10, -2 }, { 12907, 10, -4 }, { 20483, 10, -4 }, { -11645, 10, -4 }, { -16093, 10, -4 }, { 515, 10, -4 }, { 5473, 10, -4 }, { 22922, 10, -4 }, { -763, 10, -4 }, { -8634, 10, -4 }, { -15472, 10, -4 }, { 1692, 10, -4 }, { -7879, 10, -4 }, { -1323, 10, -4 }, { 10985, 10, -4 }, { 5641, 10, -4 }, { 19652, 10, -4 }, { -11462, 10, -4 }, { -9077, 10, -4 }, { -1389, 10, -3 }, { 3545, 10, -4 }, { 17289, 10, -4 }, { -13684, 10, -4 }, { 6109, 10, -4 }, { -646, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0417F47600000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1181671, 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 { 66149, 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 { "10 15 18113332011904605603", "10050765 1 18048311155066672910", "10162869 55 18337102463413149823", "10165383 225 18341891909935079450", "10190108 129 18410009931629279332", "106641 1 17603585239912501263", "10670039 82 14045750301030770067", "10674148 151 17203604900783269250", "10904742 90 17918274255586280607", "12741549 16 17022899052114205685", "13383668 251 18264759030184236997", "13540713 4 17898841353637264335", "13617811 41 18259993665359086236", "14251764 18 18412544306606217999", "14251764 46 18410855468718115874", "14849402 71 18341331197338431137", "15131766 46 14546451536889140256", "15183329 4 11815901171050609775", "15301273 46 18343022185611769167", "15347591 1 17971746675339929830", "15461852 350 16343975932758058149", "15690457 1 12468355760481848456", "15840311 113 17988641938606445977", "15849732 13 18202563999169461677", "18335252 98 17530679888493022410", "20505436 4 17846491535071016303", "21521721 280 18341326777790040714", "22149856 69 18262803960627972869", "22224240 67 18335699459772503995", "23576562 1 11887086886785121785", "24771293 8 18198892785864041092", "3178227 256 18261110794209460468", "4093350 32 17704075070990142006", "5028188 123 17917711365898980102", "5104073 3 18117267065103948761", "5283156 175 12612752406950754935", "5758199 1 18412543219399568203", "59682541 35 17967250914064888817", "9689198 14 17704071811046257555", "9962374 69 17822853204084878423" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57487, 10, -2 }, { 2998, 10, -2 }, { 235, 10, -2 }, { 108, 10, -2 }, { 321, 10, -1 }, { 24, 10, -2 }, { -13, 10, -2 }, { 543, 10, -2 }, { -956, 10, -2 }, { -128, 10, -2 }, { 12, 10, -2 }, { 59, 10, -2 }, { 34, 10, -2 }, { -42, 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 { 1233019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3158, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 70, 25, 75, 33, 49, 26, 31, 71, 53, 30, 99, 59, 17, 89, 73, 80, 90, 56, 48, 66, 97, 57, 92, 79, 87, 84, 34, 62, 94, 37, 40, 12, 98, 18, 78, 76, 85, 54, 86, 72, 96, 41, 77, 46, 100, 88, 74, 28, 58, 67, 11, 68, 65, 43, 20, 24, 83, 13, 35, 15, 22, 60, 91, 5, 16, 63, 95, 61, 47, 3, 64, 36, 44, 55, 45, 29, 10, 93, 51, 32, 1, 50, 69, 82, 2, 4, 81, 14, 52, 42, 38, 19, 39, 9, 27, 23, 7, 21, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "38", "1 -0.56", "10 0.27", "11 0.27", "13 0.28", "14 0.28", "15 0.28", "16 0.08", "17 0.08", "19 -0.15", "2 -0.36", "20 0.31", "21 -0.15", "22 0.41", "23 0.1", "24 0.47", "25 -0.15", "26 -0.15", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.1", "4 -0.81", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.6", "50 0.15", "54 0.15", "55 0.15", "56 0.4", "57 0.4", "6 -0.62", "7 -0.62", "8 -0.9", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 8 cation", "1 8 donor", "3 5 7 22 cation", "3 6 7 24 cation", "6 1 4 10 11 13 14 rings", "6 16 17 18 19 20 21 rings", "6 23 25 26 28 29 30 rings", "6 6 7 18 20 22 24 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 3 } }