PC-Compounds ::= { { id { id cid 69761701 }, 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 }, element { o, 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, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 15, 5, 11, 38, 15, 18, 43, 21, 22, 6, 7, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 10, 34, 35, 36, 37, 12, 13, 14, 15, 16, 39, 17, 40, 17, 41, 42, 19, 22, 20, 44, 21, 23, 24, 45, 25, 46, 26, 47, 26, 48, 49 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -6545, 10, -4 }, { -23955, 10, -4 }, { -24, 10, -3 }, { 33432, 10, -4 }, { -30553, 10, -4 }, { -31087, 10, -4 }, { -23378, 10, -4 }, { -17386, 10, -4 }, { -9708, 10, -4 }, { -10651, 10, -4 }, { -30136, 10, -4 }, { -23262, 10, -4 }, { -43432, 10, -4 }, { -29683, 10, -4 }, { -9369, 10, -4 }, { -49854, 10, -4 }, { -42978, 10, -4 }, { 13714, 10, -4 }, { 21413, 10, -4 }, { 35206, 10, -4 }, { 40879, 10, -4 }, { 20157, 10, -4 }, { 43277, 10, -4 }, { 5458, 10, -3 }, { 56953, 10, -4 }, { 62607, 10, -4 }, { -40721, 10, -4 }, { -37783, 10, -4 }, { -35317, 10, -4 }, { -22152, 10, -4 }, { -29622, 10, -4 }, { -10953, 10, -4 }, { -18514, 10, -4 }, { -5514, 10, -4 }, { -2722, 10, -4 }, { -16332, 10, -4 }, { -617, 10, -4 }, { -14174, 10, -4 }, { -49352, 10, -4 }, { -24443, 10, -4 }, { -60208, 10, -4 }, { -47977, 10, -4 }, { -394, 10, -3 }, { 16698, 10, -4 }, { 15248, 10, -4 }, { 38951, 10, -4 }, { 59253, 10, -4 }, { 63158, 10, -4 }, { 73269, 10, -4 } }, y { { -26091, 10, -4 }, { 6318, 10, -4 }, { -10038, 10, -4 }, { -15603, 10, -4 }, { 19185, 10, -4 }, { 26105, 10, -4 }, { 27833, 10, -4 }, { 31005, 10, -4 }, { 32737, 10, -4 }, { 39793, 10, -4 }, { -5008, 10, -4 }, { -17111, 10, -4 }, { -4215, 10, -4 }, { -28423, 10, -4 }, { -18271, 10, -4 }, { -15527, 10, -4 }, { -2763, 10, -3 }, { -8828, 10, -4 }, { -121, 10, -4 }, { 889, 10, -4 }, { -7143, 10, -4 }, { -1628, 10, -3 }, { 9609, 10, -4 }, { -6133, 10, -4 }, { 10415, 10, -4 }, { 2534, 10, -4 }, { 17876, 10, -4 }, { 34774, 10, -4 }, { 1964, 10, -3 }, { 22284, 10, -4 }, { 36569, 10, -4 }, { 22414, 10, -4 }, { 36654, 10, -4 }, { 39619, 10, -4 }, { 2432, 10, -3 }, { 49106, 10, -4 }, { 42578, 10, -4 }, { 5707, 10, -4 }, { 4859, 10, -4 }, { -37917, 10, -4 }, { -14922, 10, -4 }, { -36436, 10, -4 }, { -4098, 10, -4 }, { 5938, 10, -4 }, { -23375, 10, -4 }, { 15825, 10, -4 }, { -12201, 10, -4 }, { 17164, 10, -4 }, { 3101, 10, -4 } }, z { { 13127, 10, -4 }, { 5539, 10, -4 }, { -2786, 10, -4 }, { 11498, 10, -4 }, { 6724, 10, -4 }, { -6934, 10, -4 }, { 17137, 10, -4 }, { -11625, 10, -4 }, { 12358, 10, -4 }, { -1133, 10, -4 }, { 566, 10, -4 }, { -33, 10, -3 }, { -3578, 10, -4 }, { -5369, 10, -4 }, { 3925, 10, -4 }, { -8617, 10, -4 }, { -9513, 10, -4 }, { -671, 10, -4 }, { -8249, 10, -4 }, { -5984, 10, -4 }, { 4128, 10, -4 }, { 8993, 10, -4 }, { -13485, 10, -4 }, { 6378, 10, -4 }, { -11024, 10, -4 }, { -1078, 10, -4 }, { 10618, 10, -4 }, { -6178, 10, -4 }, { -14692, 10, -4 }, { 26519, 10, -4 }, { 19419, 10, -4 }, { -13888, 10, -4 }, { -2095, 10, -3 }, { 19788, 10, -4 }, { 1161, 10, -3 }, { 14, 10, -4 }, { -4546, 10, -4 }, { 8096, 10, -4 }, { -313, 10, -3 }, { -6141, 10, -4 }, { -11843, 10, -4 }, { -1344, 10, -3 }, { -10181, 10, -4 }, { -15966, 10, -4 }, { 15496, 10, -4 }, { -21293, 10, -4 }, { 14113, 10, -4 }, { -1684, 10, -3 }, { 912, 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 "04287AA500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 831356, 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 { 45704, 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 { "10087517 78 18410571821210977756", "10454371 7 18341908406836405108", "10483366 6 18263627530020193493", "10670039 82 18410302398028161348", "10871710 139 18335704919007941165", "10937287 8 17624426272649123657", "11045515 52 18336259163141820431", "12107183 9 17830445082223568242", "12156800 1 16447797295913687541", "12166972 35 17895756347485005295", "12236239 1 18260261975612596558", "12788726 201 18408878538374843563", "14739800 52 18338782529769849184", "14784336 7 18116699889167193090", "14910302 57 17703242744813876806", "15961568 22 18125993009048531024", "16993438 75 16734654270600030676", "17686467 74 17984975149638391330", "17818456 19 18124023538714583682", "20101258 96 18192156121318393483", "20775438 99 16758007193020546887", "21033650 10 18196961944861508574", "21049683 271 18189047759381840455", "21236236 1 18411139121712789676", "22907989 373 18267286656902669637", "23402539 116 18341046406293306351", "235170 7 17275112717031144318", "23557571 272 18130790053045197614", "23559900 14 18123742325704146555", "469060 322 18264510463014638977", "550186 7 18201722825424461326", "6299153 45 18115581523228677250", "7237137 82 18412543210514007100", "7808743 9 18269276772458457384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51426, 10, -2 }, { 1216, 10, -2 }, { 434, 10, -2 }, { 128, 10, -2 }, { 1575, 10, -2 }, { 345, 10, -2 }, { 13, 10, -2 }, { -274, 10, -2 }, { -275, 10, -2 }, { -608, 10, -2 }, { 37, 10, -2 }, { 12, 10, -2 }, { 42, 10, -2 }, { -194, 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 { 1122328, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2761, 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 { 1, 60, 82, 59, 52, 33, 56, 45, 66, 8, 46, 35, 28, 68, 40, 80, 43, 74, 48, 58, 31, 15, 83, 9, 62, 51, 49, 70, 23, 69, 36, 44, 30, 65, 50, 19, 78, 27, 7, 75, 42, 67, 64, 18, 77, 61, 41, 13, 71, 32, 81, 37, 11, 25, 73, 24, 3, 14, 38, 12, 47, 72, 39, 76, 6, 34, 63, 22, 79, 54, 26, 20, 53, 5, 55, 2, 57, 10, 4, 29, 16, 17, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "11 0.1", "12 0.09", "13 -0.15", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.87", "21 0.31", "22 0.16", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.55", "38 0.4", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.37" } }, { 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 { 62, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 11 12 13 14 16 17 rings", "6 20 21 23 24 25 26 rings", "6 4 18 19 20 21 22 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 26, 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 7 } } }