PC-Compounds ::= { { id { id cid 53383336 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 15, 18, 27, 33, 8, 15, 46, 14, 17, 18, 19, 22, 34, 9, 10, 35, 11, 36, 37, 12, 38, 39, 13, 40, 41, 13, 42, 43, 44, 45, 15, 16, 47, 20, 21, 19, 23, 22, 24, 25, 48, 26, 49, 27, 28, 50, 30, 51, 29, 52, 29, 53, 31, 30, 54, 34, 55, 32, 56, 33, 57, 58 }, order { double, double, single, single, single, single, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 5, top 15, bottom 16, below 47, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -11669, 10, -4 }, { 17801, 10, -4 }, { 41766, 10, -4 }, { -29557, 10, -4 }, { 353, 10, -3 }, { 24564, 10, -4 }, { 15965, 10, -4 }, { -39957, 10, -4 }, { -51121, 10, -4 }, { -45499, 10, -4 }, { -59631, 10, -4 }, { -54018, 10, -4 }, { -65124, 10, -4 }, { -7361, 10, -4 }, { -16178, 10, -4 }, { -2246, 10, -4 }, { 163, 10, -3 }, { 15519, 10, -4 }, { 12199, 10, -4 }, { 6242, 10, -4 }, { -6011, 10, -4 }, { 26492, 10, -4 }, { -10432, 10, -4 }, { 10583, 10, -4 }, { 10964, 10, -4 }, { -1288, 10, -4 }, { 39875, 10, -4 }, { -11928, 10, -4 }, { 7198, 10, -4 }, { -1423, 10, -4 }, { 51415, 10, -4 }, { 61012, 10, -4 }, { 54653, 10, -4 }, { 12035, 10, -4 }, { -35371, 10, -4 }, { -57623, 10, -4 }, { -46889, 10, -4 }, { -37336, 10, -4 }, { -51679, 10, -4 }, { -53716, 10, -4 }, { -67957, 10, -4 }, { -58403, 10, -4 }, { -4766, 10, -3 }, { -72331, 10, -4 }, { -70585, 10, -4 }, { -32298, 10, -4 }, { -13215, 10, -4 }, { 9199, 10, -4 }, { -12551, 10, -4 }, { -19087, 10, -4 }, { 18759, 10, -4 }, { 17561, 10, -4 }, { -4301, 10, -4 }, { -21329, 10, -4 }, { -2562, 10, -4 }, { 52809, 10, -4 }, { 71278, 10, -4 }, { 5774, 10, -3 } }, y { { 2524, 10, -4 }, { -6739, 10, -4 }, { -1646, 10, -4 }, { -265, 10, -3 }, { 7779, 10, -4 }, { 26517, 10, -4 }, { -66401, 10, -4 }, { -2185, 10, -4 }, { -12191, 10, -4 }, { 12019, 10, -4 }, { -787, 10, -3 }, { 16299, 10, -4 }, { 6247, 10, -4 }, { -1881, 10, -4 }, { -237, 10, -4 }, { -1603, 10, -3 }, { 20988, 10, -4 }, { 4046, 10, -4 }, { 30082, 10, -4 }, { -1937, 10, -3 }, { -25751, 10, -4 }, { 14482, 10, -4 }, { 25224, 10, -4 }, { 43235, 10, -4 }, { -3243, 10, -3 }, { -38812, 10, -4 }, { 10983, 10, -4 }, { 38341, 10, -4 }, { -42154, 10, -4 }, { 47359, 10, -4 }, { 18366, 10, -4 }, { 972, 10, -3 }, { -2332, 10, -4 }, { -55533, 10, -4 }, { -5096, 10, -4 }, { -1318, 10, -3 }, { -22118, 10, -4 }, { 19208, 10, -4 }, { 12462, 10, -4 }, { -8353, 10, -4 }, { -14887, 10, -4 }, { 26148, 10, -4 }, { 17383, 10, -4 }, { 6313, 10, -4 }, { 9267, 10, -4 }, { -4413, 10, -4 }, { -222, 10, -4 }, { -11925, 10, -4 }, { -2376, 10, -3 }, { 18775, 10, -4 }, { 50357, 10, -4 }, { -34883, 10, -4 }, { -46284, 10, -4 }, { 41511, 10, -4 }, { 5757, 10, -3 }, { 2869, 10, -3 }, { 11987, 10, -4 }, { -11866, 10, -4 } }, z { { -18848, 10, -4 }, { -7663, 10, -4 }, { -12342, 10, -4 }, { -4965, 10, -4 }, { 371, 10, -3 }, { 1969, 10, -4 }, { 10928, 10, -4 }, { -15002, 10, -4 }, { -11833, 10, -4 }, { -16542, 10, -4 }, { 109, 10, -4 }, { -4592, 10, -4 }, { -1705, 10, -4 }, { 4573, 10, -4 }, { -775, 10, -3 }, { 5966, 10, -4 }, { 8614, 10, -4 }, { -2311, 10, -4 }, { 7435, 10, -4 }, { 1652, 10, -3 }, { -3302, 10, -4 }, { -2395, 10, -4 }, { 14425, 10, -4 }, { 12022, 10, -4 }, { 17806, 10, -4 }, { -2015, 10, -4 }, { -769, 10, -3 }, { 18964, 10, -4 }, { 8539, 10, -4 }, { 17752, 10, -4 }, { -8928, 10, -4 }, { -14712, 10, -4 }, { -16596, 10, -4 }, { 9857, 10, -4 }, { -24535, 10, -4 }, { -20619, 10, -4 }, { -9875, 10, -4 }, { -17928, 10, -4 }, { -25602, 10, -4 }, { 9326, 10, -4 }, { 1369, 10, -4 }, { -6561, 10, -4 }, { 428, 10, -3 }, { -9975, 10, -4 }, { 7303, 10, -4 }, { 4652, 10, -4 }, { 13675, 10, -4 }, { 23866, 10, -4 }, { -11721, 10, -4 }, { 15457, 10, -4 }, { 11161, 10, -4 }, { 26095, 10, -4 }, { -932, 10, -3 }, { 23387, 10, -4 }, { 21263, 10, -4 }, { -6048, 10, -4 }, { -17198, 10, -4 }, { -20627, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E90A800000001" }, { 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 { 823741, 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 { 55874, 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 { "10165383 225 18187082879903825917", "10190108 129 18337688472766733369", "10653451 467 17976280232813752643", "10675989 125 18411419480077378044", "11135609 187 18334861610674555732", "11421498 54 18338517439492167193", "11488393 25 17969489416860844155", "11578080 2 17757279545326390404", "11763715 3 16891180578131616830", "12160290 23 16957575068852678139", "12202916 173 18202002157987795342", "12293681 160 18413110571710090976", "12788726 201 18271813397935241008", "13149001 5 18124032592252188812", "133893 2 17462013055081518186", "13911987 19 18335434481653985212", "14028597 1 18337665313775110848", "140371 6 18199199567031049112", "14114211 68 18115605763295790367", "14400156 260 18199473169079505865", "14955137 171 18193530364127841643", "15351339 4 18410851040643809258", "15420108 30 17198575570957049137", "15775530 1 17546446043089482864", "15927050 60 17621623626452875388", "16090146 7 18117024185310086556", "19311894 1 18059575845120046287", "19319366 153 18409726253197066463", "20465049 17 18341611564239186637", "20775438 99 17409905351952101815", "20832881 197 18343584074687552757", "21033648 29 18264766739028333209", "22440779 20 16740050991243254242", "23536364 44 18270962345401638637", "23559900 14 17984138429706203408", "25223398 141 17751646691712641543", "283562 15 18341341002527104800", "3178227 256 18337684104457334985", "3418910 222 17613148573847680162", "4258327 124 17387998584124091684", "5265222 85 18043826483096549348", "6679774 75 17969202543337330970" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66217, 10, -2 }, { 1085, 10, -2 }, { 734, 10, -2 }, { 18, 10, -1 }, { 689, 10, -2 }, { 88, 10, -1 }, { 9, 10, -2 }, { -41, 10, -1 }, { -843, 10, -2 }, { -408, 10, -2 }, { 623, 10, -2 }, { -38, 10, -2 }, { -42, 10, -2 }, { -121, 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 { 1457632, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3496, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 32, 38, 11, 22, 41, 31, 47, 43, 25, 56, 34, 50, 37, 35, 8, 42, 46, 39, 12, 51, 17, 58, 16, 49, 36, 10, 30, 28, 3, 33, 40, 19, 7, 26, 5, 21, 2, 20, 48, 13, 29, 52, 9, 53, 44, 23, 4, 57, 6, 14, 24, 18, 54, 55, 27, 45 } } } } }, 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 { "41", "1 -0.57", "14 0.5", "15 0.57", "16 -0.14", "17 0.12", "18 0.63", "19 0.18", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.53", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.05", "28 -0.15", "29 0.07", "3 -0.28", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.01", "34 0.48", "4 -0.73", "46 0.37", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.63", "7 -0.56", "8 0.3" } }, { 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 { 72, 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 donor", "1 6 acceptor", "1 7 acceptor", "5 3 27 31 32 33 rings", "6 16 20 21 25 26 29 rings", "6 17 19 23 24 28 30 rings", "6 5 6 17 18 19 22 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 34, 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 2 } } }