PC-Compound ::= { id { id cid 56639545 }, 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 }, element { s, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 18, 21, 13, 22, 7, 11, 36, 12, 13, 39, 16, 22, 43, 8, 12, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 34, 35, 37, 38, 14, 15, 17, 16, 40, 18, 19, 41, 19, 42, 21, 22, 23, 24, 25, 44, 26, 45, 26, 46, 47 }, order { 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, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 12, below 27, 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 }, conformers { { x { { -32261, 10, -4 }, { 22691, 10, -4 }, { -48473, 10, -4 }, { 65326, 10, -4 }, { 28535, 10, -4 }, { -2707, 10, -3 }, { 52295, 10, -4 }, { 52788, 10, -4 }, { 63888, 10, -4 }, { 77185, 10, -4 }, { 75916, 10, -4 }, { 41676, 10, -4 }, { 19778, 10, -4 }, { 6988, 10, -4 }, { -4103, 10, -4 }, { -1661, 10, -3 }, { 5794, 10, -4 }, { -17687, 10, -4 }, { -6436, 10, -4 }, { -46731, 10, -4 }, { -43828, 10, -4 }, { -40798, 10, -4 }, { -56188, 10, -4 }, { -50386, 10, -4 }, { -62595, 10, -4 }, { -59694, 10, -4 }, { 49687, 10, -4 }, { 43258, 10, -4 }, { 54459, 10, -4 }, { 64735, 10, -4 }, { 61355, 10, -4 }, { 84813, 10, -4 }, { 80565, 10, -4 }, { 73997, 10, -4 }, { 8542, 10, -3 }, { 64796, 10, -4 }, { 43761, 10, -4 }, { 41399, 10, -4 }, { 25588, 10, -4 }, { -3147, 10, -4 }, { 14217, 10, -4 }, { -6996, 10, -4 }, { -23992, 10, -4 }, { -58623, 10, -4 }, { -48324, 10, -4 }, { -69857, 10, -4 }, { -64685, 10, -4 } }, y { { 14052, 10, -4 }, { -21227, 10, -4 }, { -24056, 10, -4 }, { -6796, 10, -4 }, { -86, 10, -3 }, { -16401, 10, -4 }, { -2194, 10, -4 }, { 12731, 10, -4 }, { 15655, 10, -4 }, { 1005, 10, -3 }, { -4688, 10, -4 }, { -4817, 10, -4 }, { -9428, 10, -4 }, { -3876, 10, -4 }, { -12195, 10, -4 }, { -6997, 10, -4 }, { 9734, 10, -4 }, { 6672, 10, -4 }, { 1496, 10, -3 }, { -312, 10, -3 }, { 1006, 10, -3 }, { -14971, 10, -4 }, { -5676, 10, -4 }, { 20573, 10, -4 }, { 4842, 10, -4 }, { 17973, 10, -4 }, { -7897, 10, -4 }, { 16034, 10, -4 }, { 1872, 10, -3 }, { 26456, 10, -4 }, { 11123, 10, -4 }, { 11247, 10, -4 }, { 15803, 10, -4 }, { -1075, 10, -3 }, { -8134, 10, -4 }, { -16718, 10, -4 }, { 836, 10, -4 }, { -15456, 10, -4 }, { 8542, 10, -4 }, { -22854, 10, -4 }, { 16556, 10, -4 }, { 25575, 10, -4 }, { -26019, 10, -4 }, { -1587, 10, -3 }, { 30931, 10, -4 }, { 278, 10, -3 }, { 26197, 10, -4 } }, z { { -16077, 10, -4 }, { 699, 10, -4 }, { -9523, 10, -4 }, { 8953, 10, -4 }, { 10119, 10, -4 }, { -7281, 10, -4 }, { 3988, 10, -4 }, { 439, 10, -4 }, { -962, 10, -3 }, { -4697, 10, -4 }, { -918, 10, -4 }, { 14652, 10, -4 }, { 3349, 10, -4 }, { -781, 10, -4 }, { -2273, 10, -4 }, { -6024, 10, -4 }, { -3284, 10, -4 }, { -8955, 10, -4 }, { -7468, 10, -4 }, { 308, 10, -4 }, { -3275, 10, -4 }, { -6273, 10, -4 }, { 10371, 10, -4 }, { 3305, 10, -4 }, { 16901, 10, -4 }, { 13364, 10, -4 }, { -5034, 10, -4 }, { -3852, 10, -4 }, { 9489, 10, -4 }, { -1125, 10, -3 }, { -19283, 10, -4 }, { -12472, 10, -4 }, { 4016, 10, -4 }, { -9856, 10, -4 }, { 3301, 10, -4 }, { 11248, 10, -4 }, { 2381, 10, -3 }, { 17287, 10, -4 }, { 12532, 10, -4 }, { -249, 10, -4 }, { -2606, 10, -4 }, { -9805, 10, -4 }, { -856, 10, -3 }, { 13281, 10, -4 }, { 688, 10, -4 }, { 24707, 10, -4 }, { 18403, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0360403900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 713297, 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 { 50761, 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 18334298643704750105", "10299344 5 18409449198189757970", "106641 1 18334584542835191089", "10670039 82 13542467523575377043", "10763959 59 14908176460753344762", "10906281 52 18261404364056910178", "11089746 13 10519982673488405802", "11315181 36 18408039624636480957", "11524674 6 16773514468668248502", "11796584 16 13830122906696009820", "12166972 35 17603304852391121100", "12236239 1 18259981579104589860", "12390115 104 18131351908230552707", "12596602 18 16443338737513163760", "13914758 101 13326579531709762208", "14251764 18 18410012156817516347", "14765038 42 18409737227276214643", "14790565 3 18410011082769906236", "14849402 71 18261962971851740684", "14856354 85 18271807951705343181", "14933364 13 18407760335565989292", "15183329 4 18411412917367219780", "15461852 350 17846773023664994021", "15685185 35 16953401258975194340", "15716309 27 18040151803467040937", "1577012 14 18408318900621474172", "16110190 28 18409168788222680791", "17093844 174 16271918324759223751", "17780758 139 17676493848267605753", "1813 80 17241055310191072015", "19377110 9 17458350736061868356", "20567600 234 14345804872582475006", "21033648 29 16844712210221679811", "21150785 3 8646764482949054720", "21756936 100 17632577120360805733", "220451 1 18410006629094730570", "23081809 10 18410282627998727146", "23198884 109 12823291291404713081", "23522609 53 18336282205388766492", "2838139 119 14620794890641097443", "3009799 131 10519983751303436656", "3633792 109 12535353359006596881", "4325135 7 17967530181655145884", "445580 37 18059864952047978328", "5104073 3 18337939169332035194", "59682541 35 17967541194025464337", "59755656 215 14333415523667789132", "6328613 192 18342460330854019961", "7226269 152 17918276433203076689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51224, 10, -2 }, { 2102, 10, -2 }, { 203, 10, -2 }, { 129, 10, -2 }, { 2761, 10, -2 }, { 11, 10, -2 }, { -2, 10, -1 }, { -45, 10, -1 }, { -46, 10, -1 }, { -158, 10, -2 }, { 41, 10, -2 }, { -134, 10, -2 }, { -16, 10, -2 }, { -17, 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 { 1095961, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2822, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 53, 83, 14, 74, 17, 62, 66, 30, 63, 73, 1, 72, 34, 51, 80, 91, 20, 88, 56, 86, 32, 61, 90, 87, 55, 58, 8, 89, 37, 97, 9, 85, 67, 82, 54, 46, 35, 78, 84, 27, 79, 6, 5, 31, 93, 69, 94, 19, 65, 18, 70, 7, 23, 76, 40, 68, 49, 29, 95, 64, 44, 42, 24, 11, 15, 71, 77, 36, 26, 96, 60, 47, 10, 33, 2, 12, 48, 81, 16, 38, 22, 52, 50, 59, 25, 39, 75, 57, 92, 41, 13, 4, 98, 43, 28, 45, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "33", "1 -0.2", "11 0.27", "12 0.3", "13 0.54", "14 0.09", "15 -0.15", "16 0.12", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.57", "20 0.09", "21 0.1", "22 0.54", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "36 0.36", "39 0.37", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.73", "6 -0.55", "7 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 { 56, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "6 14 15 16 17 18 19 rings", "6 20 21 23 24 25 26 rings", "6 4 7 8 9 10 11 rings", "7 1 6 16 18 20 21 22 rings" } } }, count { heavy-atom 26, 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 4 } }