PC-Compounds ::= { { id { id cid 24980442 }, 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 }, element { s, o, o, o, o, o, n, n, n, n, n, n, 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 }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 29 }, aid2 { 2, 3, 7, 13, 22, 10, 10, 23, 24, 15, 22, 33, 11, 19, 28, 21, 29, 28, 29, 14, 16, 15, 30, 18, 20, 31, 22, 25, 26, 20, 32, 21, 27, 34, 25, 35, 36, 37, 38, 39, 40, 41, 27, 42, 43, 44, 45 }, order { double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { -59702, 10, -4 }, { -71638, 10, -4 }, { -53278, 10, -4 }, { -605, 10, -4 }, { 49884, 10, -4 }, { 54481, 10, -4 }, { -62759, 10, -4 }, { -10982, 10, -4 }, { 50865, 10, -4 }, { 47576, 10, -4 }, { 59884, 10, -4 }, { 67722, 10, -4 }, { -47654, 10, -4 }, { -34062, 10, -4 }, { -24577, 10, -4 }, { -5176, 10, -3 }, { 13301, 10, -4 }, { -28683, 10, -4 }, { 38478, 10, -4 }, { -42276, 10, -4 }, { 36719, 10, -4 }, { -118, 10, -4 }, { -51342, 10, -4 }, { -71811, 10, -4 }, { 2413, 10, -3 }, { 1506, 10, -3 }, { 2765, 10, -3 }, { 556, 10, -2 }, { 699, 10, -2 }, { -30786, 10, -4 }, { -62293, 10, -4 }, { -21969, 10, -4 }, { -9054, 10, -4 }, { -45486, 10, -4 }, { -45418, 10, -4 }, { -55129, 10, -4 }, { -44953, 10, -4 }, { -74849, 10, -4 }, { -66809, 10, -4 }, { -80921, 10, -4 }, { 22796, 10, -4 }, { 7003, 10, -4 }, { 28598, 10, -4 }, { 50228, 10, -4 }, { 79072, 10, -4 } }, y { { -12713, 10, -4 }, { -7828, 10, -4 }, { -24798, 10, -4 }, { 25393, 10, -4 }, { 1457, 10, -3 }, { 22399, 10, -4 }, { -14196, 10, -4 }, { 4333, 10, -4 }, { -11353, 10, -4 }, { 15325, 10, -4 }, { -8455, 10, -4 }, { -24338, 10, -4 }, { 252, 10, -4 }, { -2816, 10, -4 }, { 7399, 10, -4 }, { 13535, 10, -4 }, { 681, 10, -3 }, { 20682, 10, -4 }, { -5146, 10, -4 }, { 2375, 10, -3 }, { 7872, 10, -4 }, { 13176, 10, -4 }, { -17692, 10, -4 }, { -4249, 10, -4 }, { 1385, 10, -3 }, { -6208, 10, -4 }, { -12186, 10, -4 }, { -20799, 10, -4 }, { -16571, 10, -4 }, { -13141, 10, -4 }, { 16151, 10, -4 }, { 29139, 10, -4 }, { -5569, 10, -4 }, { 34091, 10, -4 }, { -8828, 10, -4 }, { -22069, 10, -4 }, { -25201, 10, -4 }, { -7764, 10, -4 }, { 5413, 10, -4 }, { -3048, 10, -4 }, { 23989, 10, -4 }, { -11944, 10, -4 }, { -22378, 10, -4 }, { -2465, 10, -3 }, { -16834, 10, -4 } }, z { { -3608, 10, -4 }, { -10263, 10, -4 }, { -8438, 10, -4 }, { -4706, 10, -4 }, { 20389, 10, -4 }, { 402, 10, -4 }, { 13299, 10, -4 }, { -3437, 10, -4 }, { -1564, 10, -4 }, { 8099, 10, -4 }, { 7935, 10, -4 }, { -654, 10, -3 }, { -4235, 10, -4 }, { -3598, 10, -4 }, { -4087, 10, -4 }, { -5366, 10, -4 }, { -3164, 10, -4 }, { -5217, 10, -4 }, { -201, 10, -3 }, { -5857, 10, -4 }, { 2682, 10, -4 }, { -3768, 10, -4 }, { 22129, 10, -4 }, { 19599, 10, -4 }, { 2104, 10, -4 }, { -7853, 10, -4 }, { -7276, 10, -4 }, { -10129, 10, -4 }, { 4478, 10, -4 }, { -2672, 10, -4 }, { -5814, 10, -4 }, { -5652, 10, -4 }, { -2222, 10, -4 }, { -672, 10, -3 }, { 24562, 10, -4 }, { 3142, 10, -3 }, { 17401, 10, -4 }, { 29512, 10, -4 }, { 20664, 10, -4 }, { 13677, 10, -4 }, { 5824, 10, -4 }, { -12333, 10, -4 }, { -10929, 10, -4 }, { -18692, 10, -4 }, { 10168, 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 "017D2BDA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 871599, 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 { 63746, 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 { "11545043 162 18411415077250628833", "11578080 2 16485256652714202538", "12166972 35 18333735714973354060", "12596602 18 16988850509917338771", "12616971 3 17346303895980491268", "12760667 363 18408606968404743011", "13533116 47 18131069342558716616", "13673619 4 18409168796422530772", "13685833 64 18408887330024847751", "13782708 43 18335137557891095806", "14341114 176 18413389847326013781", "15183329 4 12901545754024296635", "15238133 3 14476957896229083362", "15352257 5 18409451388206698222", "15510800 12 18041566948812200403", "17686467 74 18040155128595180708", "17844677 252 18343023276507446005", "18222031 100 16950281797856398564", "18927931 339 18334016086691602071", "19377110 9 16057162795832389723", "20028762 73 18272084989997609934", "21130935 74 18202562912596022039", "21150785 3 15285365028473932878", "21267235 1 18410296886788652414", "21623969 137 18060419101296710854", "2260408 40 16415212121967498550", "2303208 19 18411703170803415812", "23522609 53 18056508216353576681", "23559900 14 18340758244057855204", "3004659 81 17385445431544001804", "3178227 256 18202566147233877702", "3383291 50 18040437728616135099", "3663271 9 17489307529245236307", "397830 11 18271514373447774440", "4073 2 18333733502953984825", "465052 167 18272931580044147142", "504579 68 15140682475133587106", "5104073 3 18272086063401343176", "8863177 126 18409451409765937354", "999808 66 18260556614990857323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54142, 10, -2 }, { 2202, 10, -2 }, { 27, 10, -1 }, { 135, 10, -2 }, { 4, 10, -2 }, { 3, 10, -1 }, { 79, 10, -2 }, { -1235, 10, -2 }, { 411, 10, -2 }, { 44, 10, -2 }, { -13, 10, -2 }, { -131, 10, -2 }, { -45, 10, -2 }, { 252, 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 { 1157302, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3015, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 34, 53, 107, 113, 73, 57, 52, 48, 80, 85, 109, 93, 65, 43, 108, 55, 37, 92, 102, 88, 38, 81, 87, 104, 40, 118, 117, 86, 101, 71, 89, 39, 105, 99, 72, 46, 120, 111, 44, 66, 14, 42, 58, 49, 45, 67, 96, 35, 97, 77, 41, 59, 60, 98, 17, 63, 18, 56, 74, 100, 23, 91, 94, 114, 119, 15, 112, 27, 32, 110, 61, 47, 62, 70, 54, 76, 30, 20, 75, 78, 26, 90, 68, 115, 116, 95, 83, 36, 21, 3, 28, 69, 64, 51, 79, 5, 1, 22, 29, 82, 31, 84, 13, 12, 4, 25, 19, 16, 10, 9, 33, 24, 103, 11, 50, 6, 8, 106, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.45", "10 0.91", "11 -0.71", "12 -0.57", "13 -0.01", "14 -0.15", "15 0.12", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.02", "2 -0.65", "20 -0.15", "21 0.13", "22 0.54", "23 0.36", "24 0.36", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.04", "29 0.37", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.52", "6 -0.52", "7 -0.85", "8 -0.55", "9 0.59" } }, { 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 { 7, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 8 donor", "3 11 12 29 cation", "3 9 12 28 cation", "5 9 11 12 28 29 rings", "6 13 14 15 16 18 20 rings", "6 17 19 21 25 26 27 rings" } } }, count { heavy-atom 29, 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 2 } } }