PC-Compounds ::= { { id { id cid 70672880 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21 }, aid2 { 8, 12, 9, 15, 15, 20, 41, 20, 7, 8, 9, 22, 10, 23, 24, 25, 26, 27, 28, 11, 29, 30, 31, 32, 33, 13, 14, 16, 34, 17, 35, 19, 18, 36, 18, 37, 20, 21, 38, 39, 40 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 22, 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 }, conformers { { x { { 5468, 10, -4 }, { 22476, 10, -4 }, { 27366, 10, -4 }, { -54297, 10, -4 }, { -56235, 10, -4 }, { 2779, 10, -3 }, { 3456, 10, -3 }, { 13159, 10, -4 }, { 28644, 10, -4 }, { 35121, 10, -4 }, { 41198, 10, -4 }, { -7889, 10, -4 }, { -14701, 10, -4 }, { -14667, 10, -4 }, { 22567, 10, -4 }, { -2829, 10, -3 }, { -28256, 10, -4 }, { -35068, 10, -4 }, { 1578, 10, -3 }, { -4924, 10, -3 }, { 14513, 10, -4 }, { 33192, 10, -4 }, { 44835, 10, -4 }, { 29434, 10, -4 }, { 9275, 10, -4 }, { 12577, 10, -4 }, { 23688, 10, -4 }, { 39175, 10, -4 }, { 25034, 10, -4 }, { 40877, 10, -4 }, { 35386, 10, -4 }, { 51477, 10, -4 }, { 41367, 10, -4 }, { -9465, 10, -4 }, { -9813, 10, -4 }, { -33415, 10, -4 }, { -33161, 10, -4 }, { 11869, 10, -4 }, { 9524, 10, -4 }, { 18313, 10, -4 }, { -63857, 10, -4 } }, y { { 12936, 10, -4 }, { -15866, 10, -4 }, { -30845, 10, -4 }, { 2278, 10, -4 }, { -3164, 10, -4 }, { 7795, 10, -4 }, { 19223, 10, -4 }, { 10755, 10, -4 }, { -5341, 10, -4 }, { 32806, 10, -4 }, { 43848, 10, -4 }, { 9928, 10, -4 }, { 5718, 10, -4 }, { 11076, 10, -4 }, { -28111, 10, -4 }, { 2658, 10, -4 }, { 8014, 10, -4 }, { 3807, 10, -4 }, { -37668, 10, -4 }, { 629, 10, -4 }, { -50477, 10, -4 }, { 6404, 10, -4 }, { 16193, 10, -4 }, { 20466, 10, -4 }, { 2328, 10, -4 }, { 19668, 10, -4 }, { -4267, 10, -4 }, { -7878, 10, -4 }, { 35992, 10, -4 }, { 31818, 10, -4 }, { 45377, 10, -4 }, { 41372, 10, -4 }, { 53278, 10, -4 }, { 4801, 10, -4 }, { 14581, 10, -4 }, { -604, 10, -4 }, { 9104, 10, -4 }, { -34136, 10, -4 }, { -57488, 10, -4 }, { -54308, 10, -4 }, { 111, 10, -4 } }, z { { 3045, 10, -4 }, { -4487, 10, -4 }, { 12417, 10, -4 }, { -12366, 10, -4 }, { 9618, 10, -4 }, { -5144, 10, -4 }, { 2782, 10, -4 }, { -8699, 10, -4 }, { 2822, 10, -4 }, { -4289, 10, -4 }, { 4218, 10, -4 }, { 2339, 10, -4 }, { 13761, 10, -4 }, { -9798, 10, -4 }, { 1529, 10, -4 }, { 13046, 10, -4 }, { -10514, 10, -4 }, { 908, 10, -4 }, { -7467, 10, -4 }, { 166, 10, -4 }, { -389, 10, -3 }, { -14602, 10, -4 }, { 5187, 10, -4 }, { 12409, 10, -4 }, { -1457, 10, -3 }, { -15045, 10, -4 }, { 1255, 10, -3 }, { 4552, 10, -4 }, { -711, 10, -3 }, { -13565, 10, -4 }, { 13366, 10, -4 }, { 7052, 10, -4 }, { -1334, 10, -4 }, { 23238, 10, -4 }, { -18857, 10, -4 }, { 22058, 10, -4 }, { -20146, 10, -4 }, { -16942, 10, -4 }, { -10498, 10, -4 }, { 5517, 10, -4 }, { -12757, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043661F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 5386, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40655, 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 { "10090160 65 18340763865996102292", "114674 6 18188495653071250907", "12107183 9 17694797220466608153", "12363563 72 17831304895694687938", "12553582 1 17906747903430366834", "12788726 201 17037824638913664386", "13533116 47 18343023255733632035", "13955234 65 18409731759519024736", "14848160 33 18192147101375342719", "14863182 85 18409453549155575022", "15142526 21 17985264337749462808", "15635459 17 18188497860731627699", "17134984 74 18269821168965790471", "17138139 8 17412718959337224071", "17818456 19 17484249556814706193", "17859628 70 18339368469797248103", "19427546 62 18194403522489500860", "204376 136 18266461103969574476", "20645477 70 18334295344599920507", "21049683 118 17909805958963505344", "21285901 2 17676203555259066253", "2255824 54 18413112736647693700", "23557571 272 17095239194485344365", "23559900 14 18337104553864594001", "23929065 36 17119715711106017912", "239999 70 18272942621819379340", "283562 15 17040062712450059176", "33824 294 18409169921956721448", "495365 180 18337668715162771432", "59682541 52 18195502850366931981", "59755656 520 18196087970583189420", "6025842 7 18410853269853207125", "621550 34 18333447672733191493", "7399639 24 18261104218520046525", "9709674 26 18188213096125966179", "9777508 108 17621033592166790248" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40282, 10, -2 }, { 973, 10, -2 }, { 552, 10, -2 }, { 116, 10, -2 }, { 1243, 10, -2 }, { 676, 10, -2 }, { 1, 10, -1 }, { -598, 10, -2 }, { 28, 10, -2 }, { -1066, 10, -2 }, { -29, 10, -2 }, { 72, 10, -2 }, { -1, 10, -2 }, { 17, 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 { 815607, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2341, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 18, 20, 42, 37, 21, 44, 10, 33, 26, 35, 36, 25, 23, 40, 15, 47, 6, 7, 30, 38, 46, 13, 5, 19, 48, 11, 43, 29, 9, 34, 22, 28, 27, 12, 24, 3, 41, 32, 31, 17, 16, 14, 8, 39, 45, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.36", "12 0.08", "13 -0.15", "14 -0.15", "15 0.71", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.14", "2 -0.43", "20 0.63", "21 -0.3", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.5", "5 -0.57", "8 0.28", "9 0.28" } }, { 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 { 1, 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 { "8", "1 1 acceptor", "1 11 hydrophobe", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 20 anion", "6 12 13 14 16 17 18 rings" } } }, count { heavy-atom 21, 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 1 } } }