PC-Compounds ::= { { id { id cid 60517299 }, 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, 63, 64, 65 }, element { o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 20, 26, 30, 33, 11, 12, 16, 15, 17, 45, 20, 24, 25, 26, 27, 58, 9, 10, 13, 34, 11, 35, 36, 12, 37, 38, 39, 40, 41, 42, 14, 15, 17, 19, 18, 20, 43, 44, 21, 46, 47, 48, 22, 49, 23, 50, 23, 51, 52, 26, 53, 54, 55, 56, 57, 28, 29, 30, 59, 31, 60, 32, 32, 61, 62, 63, 64, 65 }, order { 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, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 6871, 10, -4 }, { 38883, 10, -4 }, { 93396, 10, -4 }, { -16349, 10, -4 }, { -7931, 10, -3 }, { 1806, 10, -3 }, { 5056, 10, -3 }, { -45123, 10, -4 }, { -39221, 10, -4 }, { -34561, 10, -4 }, { -26056, 10, -4 }, { -21562, 10, -4 }, { -57994, 10, -4 }, { -59445, 10, -4 }, { -70376, 10, -4 }, { -3648, 10, -4 }, { -72911, 10, -4 }, { -74706, 10, -4 }, { -50568, 10, -4 }, { 7426, 10, -4 }, { -77961, 10, -4 }, { -55479, 10, -4 }, { -68969, 10, -4 }, { 29122, 10, -4 }, { 19197, 10, -4 }, { 39933, 10, -4 }, { 62496, 10, -4 }, { 72179, 10, -4 }, { 64584, 10, -4 }, { 83948, 10, -4 }, { 76353, 10, -4 }, { 86034, 10, -4 }, { 105196, 10, -4 }, { -47431, 10, -4 }, { -37408, 10, -4 }, { -46367, 10, -4 }, { -38397, 10, -4 }, { -32326, 10, -4 }, { -22045, 10, -4 }, { -27985, 10, -4 }, { -23352, 10, -4 }, { -14327, 10, -4 }, { -4568, 10, -4 }, { -78, 10, -3 }, { -89181, 10, -4 }, { -72647, 10, -4 }, { -85432, 10, -4 }, { -69361, 10, -4 }, { -40008, 10, -4 }, { -88462, 10, -4 }, { -4868, 10, -3 }, { -7257, 10, -3 }, { 33187, 10, -4 }, { 25513, 10, -4 }, { 13789, 10, -4 }, { 15003, 10, -4 }, { 29708, 10, -4 }, { 4983, 10, -3 }, { 70623, 10, -4 }, { 57571, 10, -4 }, { 77981, 10, -4 }, { 94936, 10, -4 }, { 111605, 10, -4 }, { 110833, 10, -4 }, { 102934, 10, -4 } }, y { { 172, 10, -4 }, { -11982, 10, -4 }, { 18844, 10, -4 }, { -1303, 10, -3 }, { 2113, 10, -4 }, { -19621, 10, -4 }, { -2913, 10, -4 }, { -1096, 10, -3 }, { -994, 10, -3 }, { -6823, 10, -4 }, { -17684, 10, -4 }, { -14675, 10, -4 }, { -307, 10, -3 }, { 11006, 10, -4 }, { -8255, 10, -4 }, { -20131, 10, -4 }, { 13994, 10, -4 }, { -22124, 10, -4 }, { 21521, 10, -4 }, { -12138, 10, -4 }, { 27027, 10, -4 }, { 34607, 10, -4 }, { 37293, 10, -4 }, { -12778, 10, -4 }, { -34179, 10, -4 }, { -9301, 10, -4 }, { 1882, 10, -4 }, { 8083, 10, -4 }, { 398, 10, -4 }, { 12803, 10, -4 }, { 5115, 10, -4 }, { 11321, 10, -4 }, { 23424, 10, -4 }, { -21558, 10, -4 }, { 484, 10, -4 }, { -13927, 10, -4 }, { -8597, 10, -4 }, { 3885, 10, -4 }, { -16146, 10, -4 }, { -28434, 10, -4 }, { -25273, 10, -4 }, { -10998, 10, -4 }, { -30273, 10, -4 }, { -20871, 10, -4 }, { 123, 10, -3 }, { -28464, 10, -4 }, { -22739, 10, -4 }, { -26261, 10, -4 }, { 19768, 10, -4 }, { 29129, 10, -4 }, { 42759, 10, -4 }, { 47532, 10, -4 }, { -19116, 10, -4 }, { -3467, 10, -4 }, { -38368, 10, -4 }, { -38073, 10, -4 }, { -37188, 10, -4 }, { -1438, 10, -4 }, { 9272, 10, -4 }, { -4287, 10, -4 }, { 396, 10, -3 }, { 1475, 10, -3 }, { 27958, 10, -4 }, { 15121, 10, -4 }, { 31241, 10, -4 } }, z { { -427, 10, -4 }, { 1046, 10, -3 }, { -1169, 10, -3 }, { 5404, 10, -4 }, { -4638, 10, -4 }, { -4955, 10, -4 }, { -7794, 10, -4 }, { 197, 10, -4 }, { 14348, 10, -4 }, { -10169, 10, -4 }, { 15404, 10, -4 }, { -8236, 10, -4 }, { -1244, 10, -4 }, { 271, 10, -4 }, { -4257, 10, -4 }, { 6915, 10, -4 }, { -1911, 10, -4 }, { -6845, 10, -4 }, { 3298, 10, -4 }, { 249, 10, -4 }, { -1216, 10, -4 }, { 4026, 10, -4 }, { 1799, 10, -4 }, { -11535, 10, -4 }, { -4417, 10, -4 }, { -1463, 10, -4 }, { -1894, 10, -4 }, { -9791, 10, -4 }, { 11819, 10, -4 }, { -3977, 10, -4 }, { 17633, 10, -4 }, { 9736, 10, -4 }, { -5102, 10, -4 }, { -1588, 10, -4 }, { 17189, 10, -4 }, { 21658, 10, -4 }, { -20296, 10, -4 }, { -9559, 10, -4 }, { 25497, 10, -4 }, { 1427, 10, -3 }, { -10496, 10, -4 }, { -15608, 10, -4 }, { 2939, 10, -4 }, { 17482, 10, -4 }, { -6627, 10, -4 }, { 184, 10, -3 }, { -8962, 10, -4 }, { -15458, 10, -4 }, { 5083, 10, -4 }, { -2947, 10, -4 }, { 6356, 10, -4 }, { 2415, 10, -4 }, { -19492, 10, -4 }, { -16049, 10, -4 }, { -12947, 10, -4 }, { 4887, 10, -4 }, { -4886, 10, -4 }, { -17839, 10, -4 }, { -20488, 10, -4 }, { 18578, 10, -4 }, { 28311, 10, -4 }, { 14896, 10, -4 }, { -12734, 10, -4 }, { -713, 10, -4 }, { 2229, 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 "039B6BB300000001" }, { 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 { 858224, 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 { 55913, 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 { "10533779 47 14996562832997668168", "10625338 86 18335989730604646136", "11061554 47 18336260224458406292", "11181472 205 18334296449519494802", "11297750 10 17390221521742352934", "11477941 20 18272641365104615725", "12082328 90 18341891888217994407", "12133447 93 18341625776202229844", "125118 31 18408605847196654818", "12522641 68 18202565103167195630", "12758862 56 11386363764348054102", "13150687 139 16056606486779487390", "13248334 5 18120936101485358210", "13673619 4 10303814280657762026", "13690498 29 12463576149425023035", "13726171 33 18056484951164029233", "14040221 310 18058721545833741263", "14512766 119 18268996376162531933", "150020 25 17775566429487716888", "15198563 99 15626234480786982536", "15350500 55 18410575080895768790", "15461852 350 18201439224333547551", "15604295 49 18270676588833189424", "16728433 281 17915746379897181209", "16989713 51 17488730320612875135", "16994733 274 18409726235990596179", "1754911 235 16343990212638028714", "17686467 74 18261107539283470675", "20105231 36 11815894587667248029", "21130935 74 18187365385510066931", "21298829 104 18408889511878829197", "21424621 283 18335985281229803147", "23576562 1 16342840183499727345", "24771293 8 18334296461439357917", "3178227 256 13190342370670522746", "3711267 37 18187940516570650412", "3918712 181 18337947875405531553", "397638 26 13479141189580456985", "4073 2 18334861585216592539", "4169191 19 18260825990659216047", "437795 83 17918001542126615353", "44280117 145 18131348653452613823", "44802255 64 17775283868359197391", "4516262 110 18115861903310259591", "504579 68 15410891864591442302", "5265222 85 18202281391071439239", "54039377 194 13183015251195342373", "5776283 40 18343579646803105089", "5937810 71 17917721158482989481", "6201320 82 18058182643492127953", "6289498 60 18187925028291093128", "636775 72 18408041797531775725", "6673363 416 18343584079784061453", "6691757 9 16515688874959309027", "999808 66 11458426842515627304" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64159, 10, -2 }, { 3495, 10, -2 }, { 353, 10, -2 }, { 12, 10, -1 }, { 5189, 10, -2 }, { 188, 10, -2 }, { 3, 10, -1 }, { 3003, 10, -2 }, { -292, 10, -2 }, { -534, 10, -2 }, { -1, 10, -1 }, { 145, 10, -2 }, { -22, 10, -2 }, { -96, 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 { 136994, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3562, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 51, 165, 103, 108, 77, 81, 34, 45, 86, 160, 39, 139, 99, 56, 88, 156, 65, 43, 128, 131, 75, 37, 10, 11, 29, 151, 158, 144, 7, 98, 118, 72, 85, 115, 87, 49, 127, 149, 61, 90, 100, 97, 73, 69, 145, 122, 26, 82, 83, 66, 58, 40, 141, 31, 148, 28, 71, 15, 146, 91, 63, 92, 150, 155, 67, 21, 134, 84, 123, 70, 3, 95, 27, 119, 78, 59, 93, 125, 41, 52, 55, 57, 4, 163, 157, 138, 12, 23, 164, 137, 80, 47, 8, 5, 19, 106, 121, 161, 120, 159, 109, 24, 79, 154, 135, 74, 162, 25, 116, 113, 68, 140, 20, 36, 54, 111, 89, 33, 94, 62, 129, 32, 117, 130, 44, 50, 64, 17, 13, 6, 9, 142, 126, 147, 35, 96, 18, 76, 107, 42, 22, 38, 114, 30, 46, 110, 101, 143, 112, 133, 16, 2, 152, 60, 48, 124, 136, 53, 14, 153, 105, 102, 104, 132 } } } } }, 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 { "40", "1 -0.57", "11 0.27", "12 0.27", "13 -0.18", "15 -0.33", "16 0.33", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.57", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.36", "25 0.3", "26 0.57", "27 0.12", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.81", "45 0.27", "49 0.15", "5 0.03", "50 0.15", "51 0.15", "52 0.15", "58 0.37", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "7 -0.55", "8 0.18" } }, { 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 { 102, 10, -1 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 7 donor", "5 5 13 14 15 17 rings", "6 14 17 19 21 22 23 rings", "6 27 28 29 30 31 32 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 33, 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 } } }