PC-Compounds ::= { { id { id cid 54694607 }, 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 { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23 }, aid2 { 14, 22, 13, 36, 16, 38, 21, 39, 22, 7, 8, 11, 9, 14, 12, 24, 25, 10, 15, 13, 16, 13, 26, 17, 27, 28, 20, 18, 29, 19, 30, 31, 32, 19, 33, 34, 21, 35, 23, 23, 37 }, order { single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, 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 }, conformers { { x { { -1822, 10, -3 }, { 38702, 10, -4 }, { 49132, 10, -4 }, { -39874, 10, -4 }, { -35764, 10, -4 }, { 2546, 10, -4 }, { 966, 10, -4 }, { -9182, 10, -4 }, { 12153, 10, -4 }, { 25127, 10, -4 }, { 15303, 10, -4 }, { -11932, 10, -4 }, { 2653, 10, -3 }, { -12781, 10, -4 }, { 10749, 10, -4 }, { 36314, 10, -4 }, { -23652, 10, -4 }, { 21976, 10, -4 }, { 34734, 10, -4 }, { -19943, 10, -4 }, { -33282, 10, -4 }, { -30916, 10, -4 }, { -38686, 10, -4 }, { -18283, 10, -4 }, { -7042, 10, -4 }, { 16494, 10, -4 }, { -14055, 10, -4 }, { -307, 10, -3 }, { 1015, 10, -4 }, { -217, 10, -2 }, { -32816, 10, -4 }, { -25392, 10, -4 }, { 20755, 10, -4 }, { 43355, 10, -4 }, { -15928, 10, -4 }, { 3748, 10, -3 }, { -48751, 10, -4 }, { 55363, 10, -4 }, { -48738, 10, -4 } }, y { { 7903, 10, -4 }, { -18914, 10, -4 }, { 4551, 10, -4 }, { 951, 10, -3 }, { 16852, 10, -4 }, { -15415, 10, -4 }, { -1812, 10, -4 }, { -24501, 10, -4 }, { 6487, 10, -4 }, { 908, 10, -4 }, { -209, 10, -2 }, { -33098, 10, -4 }, { -12805, 10, -4 }, { 3458, 10, -4 }, { 20199, 10, -4 }, { 9206, 10, -4 }, { -42539, 10, -4 }, { 28296, 10, -4 }, { 22809, 10, -4 }, { 3998, 10, -4 }, { 9275, 10, -4 }, { 12961, 10, -4 }, { 13573, 10, -4 }, { -19201, 10, -4 }, { -31106, 10, -4 }, { -3151, 10, -3 }, { -26682, 10, -4 }, { -39019, 10, -4 }, { 24974, 10, -4 }, { -49363, 10, -4 }, { -36965, 10, -4 }, { -48548, 10, -4 }, { 38889, 10, -4 }, { 29281, 10, -4 }, { 574, 10, -4 }, { -28375, 10, -4 }, { 1757, 10, -3 }, { 11858, 10, -4 }, { 13238, 10, -4 } }, z { { 12502, 10, -4 }, { 3876, 10, -4 }, { -893, 10, -4 }, { -22786, 10, -4 }, { 23845, 10, -4 }, { 3681, 10, -4 }, { 1018, 10, -4 }, { 5631, 10, -4 }, { -774, 10, -4 }, { 152, 10, -4 }, { 4591, 10, -4 }, { -6763, 10, -4 }, { 2841, 10, -4 }, { 164, 10, -4 }, { -3461, 10, -4 }, { -1639, 10, -4 }, { -4597, 10, -4 }, { -5213, 10, -4 }, { -4304, 10, -4 }, { -11158, 10, -4 }, { -1072, 10, -3 }, { 13271, 10, -4 }, { 734, 10, -4 }, { 8614, 10, -4 }, { 14154, 10, -4 }, { 668, 10, -3 }, { -15397, 10, -4 }, { -9348, 10, -4 }, { -4233, 10, -4 }, { 3736, 10, -4 }, { -2411, 10, -4 }, { -13577, 10, -4 }, { -7279, 10, -4 }, { -5697, 10, -4 }, { -20637, 10, -4 }, { 5756, 10, -4 }, { 1202, 10, -4 }, { -2421, 10, -4 }, { -21305, 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 "034292CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 73127, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40632, 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 { "10411042 1 17399228655854906155", "10756046 5 18337379552083714342", "10967382 1 18335700499502391828", "1100329 8 18335128757693413298", "11578080 2 17343494797947241395", "11582403 64 16446117199433584287", "11640471 11 17415290433782956641", "11725454 13 16734643344123360541", "11796584 16 15195012583442342372", "12236239 1 17988638541635162281", "12390115 104 17977119169155293116", "12553582 1 17905050248655219554", "12788726 201 17762336216592397898", "12954195 1 18054246572257564508", "13134695 92 17898566471556515634", "13140716 1 18408040724011127978", "13583140 156 17240479204172580672", "14178342 30 18267856354312821832", "14790565 3 18122080719164787300", "15309172 13 18335989683560432961", "16945 1 18336265657005667280", "17138139 8 17841675726229123599", "1813 80 17624145897110031702", "18186145 218 18411989026715398588", "18219364 16 18186804673033437945", "19591789 44 18049446937893905382", "20510252 161 17691406729805750120", "20739085 24 17976847305855974344", "21033648 144 18340480170953842676", "21501502 16 18263361563531610074", "21641784 216 17682123514540912631", "21756936 100 17987818378606118200", "23184049 59 18335427807438480512", "2334 1 17975418224450137564", "23419403 2 14637685790288638919", "23558518 356 17825388750300940274", "23559900 14 18342738551284808632", "23566358 2 18339641268929380942", "238 59 17899666043524720677", "25147074 1 18189333632035588866", "266924 87 17831855016538013830", "2748010 2 18336273439607947790", "283562 15 17761213615083340450", "3060560 45 18191569874902819335", "335352 9 18335700525562216452", "350125 39 18192158319845237472", "352729 6 18343582940826839923", "474 4 18341335479135403953", "633830 44 18129676179252707093", "7164475 11 18123469651025819790", "77492 1 17916861314340403433", "7832392 63 18410294739901129066", "81228 2 17685216466398180841", "8272917 22 18123755249519339469", "9981440 41 16981778618309975184" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44398, 10, -2 }, { 749, 10, -2 }, { 394, 10, -2 }, { 13, 10, -1 }, { 212, 10, -2 }, { 385, 10, -2 }, { -15, 10, -2 }, { -33, 10, -1 }, { 5, 10, -1 }, { -166, 10, -2 }, { 35, 10, -2 }, { -193, 10, -2 }, { -7, 10, -1 }, { -118, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 978153, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 239, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 5, 9, 6, 11, 12, 4, 8, 7, 3, 2, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.23", "11 -0.15", "13 0.08", "14 0.05", "15 -0.15", "16 0.08", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.08", "22 0.71", "23 -0.14", "26 0.15", "29 0.15", "3 -0.53", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.15", "38 0.45", "39 0.45", "4 -0.53", "5 -0.57", "6 -0.14", "7 0.03", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 17 hydrophobe", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 1 14 20 21 22 23 rings", "6 6 7 9 10 11 13 rings", "6 9 10 15 16 18 19 rings" } } }, count { heavy-atom 23, 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 193 } } }