PC-Compounds ::= { { id { id cid 58584237 }, 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 }, element { f, f, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 18, 19, 21, 11, 11, 12, 29, 8, 30, 31, 17, 20, 9, 11, 26, 10, 27, 28, 13, 14, 16, 20, 19, 32, 18, 33, 16, 17, 22, 34, 23, 21, 21, 35, 24, 36, 25, 37, 25, 38, 39 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 11, below 26, 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 }, conformers { { x { { 50198, 10, -4 }, { 1438, 10, -3 }, { 33235, 10, -4 }, { 194, 10, -4 }, { -1067, 10, -4 }, { 22615, 10, -4 }, { -35686, 10, -4 }, { 19702, 10, -4 }, { 29325, 10, -4 }, { 30374, 10, -4 }, { 5196, 10, -4 }, { -14105, 10, -4 }, { 21723, 10, -4 }, { 39993, 10, -4 }, { -31904, 10, -4 }, { -18732, 10, -4 }, { -40149, 10, -4 }, { 40959, 10, -4 }, { 22688, 10, -4 }, { -22911, 10, -4 }, { 32308, 10, -4 }, { -36891, 10, -4 }, { -53232, 10, -4 }, { -50017, 10, -4 }, { -58194, 10, -4 }, { 20723, 10, -4 }, { 26352, 10, -4 }, { 39417, 10, -4 }, { 4539, 10, -4 }, { 16673, 10, -4 }, { 3221, 10, -3 }, { 14232, 10, -4 }, { 46777, 10, -4 }, { -12095, 10, -4 }, { -20499, 10, -4 }, { -30573, 10, -4 }, { -5984, 10, -3 }, { -53836, 10, -4 }, { -68448, 10, -4 } }, y { { 19985, 10, -4 }, { 24614, 10, -4 }, { 35904, 10, -4 }, { -34043, 10, -4 }, { -1354, 10, -3 }, { -40517, 10, -4 }, { -13445, 10, -4 }, { -26303, 10, -4 }, { -20222, 10, -4 }, { -5189, 10, -4 }, { -2535, 10, -3 }, { -9287, 10, -4 }, { 2933, 10, -4 }, { 571, 10, -4 }, { 6906, 10, -4 }, { 2847, 10, -4 }, { -1664, 10, -4 }, { 14452, 10, -4 }, { 16815, 10, -4 }, { -16995, 10, -4 }, { 22574, 10, -4 }, { 19132, 10, -4 }, { 2374, 10, -4 }, { 2292, 10, -3 }, { 14529, 10, -4 }, { -21293, 10, -4 }, { -22967, 10, -4 }, { -24368, 10, -4 }, { -7199, 10, -4 }, { -44208, 10, -4 }, { -41611, 10, -4 }, { -1408, 10, -4 }, { -5646, 10, -4 }, { 9224, 10, -4 }, { -26625, 10, -4 }, { 25778, 10, -4 }, { -4021, 10, -4 }, { 32373, 10, -4 }, { 17405, 10, -4 } }, z { { 13534, 10, -4 }, { -17101, 10, -4 }, { -831, 10, -4 }, { -6324, 10, -4 }, { 5123, 10, -4 }, { 7569, 10, -4 }, { -7266, 10, -4 }, { 5574, 10, -4 }, { -4754, 10, -4 }, { -37, 10, -2 }, { 768, 10, -4 }, { 272, 10, -3 }, { -11029, 10, -4 }, { 46, 10, -2 }, { 5071, 10, -4 }, { 7605, 10, -4 }, { -2513, 10, -4 }, { 5568, 10, -4 }, { -1006, 10, -3 }, { -4594, 10, -4 }, { -1763, 10, -4 }, { 9877, 10, -4 }, { -5031, 10, -4 }, { 7211, 10, -4 }, { -255, 10, -4 }, { 15276, 10, -4 }, { -14967, 10, -4 }, { -3441, 10, -4 }, { 10772, 10, -4 }, { 14987, 10, -4 }, { 10831, 10, -4 }, { -17595, 10, -4 }, { 10379, 10, -4 }, { 13419, 10, -4 }, { -8861, 10, -4 }, { 1573, 10, -3 }, { -10855, 10, -4 }, { 10942, 10, -4 }, { -2385, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037DECAD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 623958, 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 { 40627, 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 { "10369192 42 13119993555167298854", "10937287 8 18265055915065430766", "11370993 70 18339640169628469968", "12166972 35 17985262967633549467", "12403259 327 16298387993535267664", "12422481 6 17972010605813262104", "12633257 1 16805603706733897714", "12925494 130 17976261240964150489", "12978246 48 18265338493695924753", "13583140 156 18043268859435727571", "13617811 41 18268976748488744185", "13878862 14 17971176050897272693", "13965767 371 18187632635807195752", "14251764 30 10953997253565419376", "14251764 38 18339082708358526744", "14251764 75 18342190989397784753", "14739800 52 18059559287482933432", "14790565 3 17913216365281971913", "15003188 8 18335693970735708428", "15420108 30 18269537451979428730", "17810953 82 18410296869762088565", "17980427 23 18056172727488167754", "18681886 176 18200870656658283650", "19752476 56 18202289082528800768", "20157964 124 18409445861190255077", "20511986 3 18059277817133823605", "20715895 44 18410570648431802353", "21033648 144 18334288747926066095", "21298829 104 18340206289273660641", "21860390 5 18270408161412684414", "22393880 68 18271816730228301126", "22749437 52 18337677532598228380", "23227448 37 18410576180544663751", "23559900 14 17702391637099436743", "245318 6 18115602567830079429", "474 4 18334016090253398051", "5048184 11 18339650039162720268", "5104073 3 18335144146719283139", "513532 50 18130796607719368446", "5895379 119 17199962054659952064", "6034566 193 17753350934223940141", "6328613 192 18190747625849257100", "67856867 119 18340198588386424755", "7064713 232 18338789139212976392", "79837 15 18116716411637348875", "9981440 41 18265049304800091835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47185, 10, -2 }, { 1155, 10, -2 }, { 413, 10, -2 }, { 106, 10, -2 }, { 1038, 10, -2 }, { 127, 10, -2 }, { -9, 10, -2 }, { -761, 10, -2 }, { 121, 10, -2 }, { -426, 10, -2 }, { 21, 10, -2 }, { -35, 10, -2 }, { -34, 10, -2 }, { -91, 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 { 1033757, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2551, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 78, 23, 55, 37, 73, 26, 66, 42, 51, 60, 64, 67, 77, 16, 11, 46, 24, 74, 44, 31, 43, 36, 49, 13, 20, 3, 54, 2, 71, 53, 45, 35, 22, 72, 69, 63, 48, 6, 76, 40, 52, 15, 25, 8, 65, 75, 28, 39, 18, 38, 29, 4, 70, 56, 32, 21, 58, 34, 14, 68, 12, 50, 57, 7, 9, 62, 27, 41, 59, 19, 61, 33, 17, 47, 79, 10, 5, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "10 -0.14", "11 0.57", "12 0.12", "13 -0.15", "14 -0.15", "16 -0.15", "17 0.31", "18 0.19", "19 0.19", "2 -0.19", "20 0.16", "21 0.19", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "29 0.37", "3 -0.19", "30 0.36", "31 0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.55", "6 -0.99", "7 -0.62", "8 0.33", "9 0.14" } }, { 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 { 5, 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 { "8", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 10 13 14 18 19 21 rings", "6 15 17 22 23 24 25 rings", "6 7 12 15 16 17 20 rings" } } }, count { heavy-atom 25, 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 5 } } }