PC-Compounds ::= { { id { id cid 70542196 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 24, 25, 25 }, aid2 { 12, 22, 11, 23, 15, 39, 14, 23, 26, 42, 26, 10, 11, 14, 10, 12, 15, 27, 13, 13, 28, 16, 29, 30, 17, 18, 19, 31, 20, 32, 21, 33, 21, 34, 35, 36, 37, 38, 24, 25, 40, 26, 41 }, order { single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 24, ltop 23, lbottom 40, right 25, rtop 26, rbottom 41, parity same, type planar } }, 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 }, conformers { { x { { 13163, 10, -4 }, { 8042, 10, -4 }, { -16312, 10, -4 }, { -12192, 10, -4 }, { 21123, 10, -4 }, { 5301, 10, -3 }, { 44075, 10, -4 }, { -7836, 10, -4 }, { -5225, 10, -4 }, { -1224, 10, -3 }, { 3584, 10, -4 }, { 6194, 10, -4 }, { 10599, 10, -4 }, { -15495, 10, -4 }, { -10075, 10, -4 }, { -26415, 10, -4 }, { -33228, 10, -4 }, { -30068, 10, -4 }, { -43694, 10, -4 }, { -40532, 10, -4 }, { -47346, 10, -4 }, { 24714, 10, -4 }, { 17119, 10, -4 }, { 21111, 10, -4 }, { 33999, 10, -4 }, { 43925, 10, -4 }, { -21156, 10, -4 }, { 19379, 10, -4 }, { -1766, 10, -4 }, { -17358, 10, -4 }, { -30577, 10, -4 }, { -25033, 10, -4 }, { -49, 10, -1 }, { -43379, 10, -4 }, { -55493, 10, -4 }, { 22114, 10, -4 }, { 32385, 10, -4 }, { 29012, 10, -4 }, { -19266, 10, -4 }, { 13401, 10, -4 }, { 37437, 10, -4 }, { 59863, 10, -4 } }, y { { 38905, 10, -4 }, { -8385, 10, -4 }, { 49098, 10, -4 }, { -12202, 10, -4 }, { -9475, 10, -4 }, { -23698, 10, -4 }, { -8021, 10, -4 }, { 5121, 10, -4 }, { 2914, 10, -3 }, { 17756, 10, -4 }, { 3872, 10, -4 }, { 2789, 10, -3 }, { 15256, 10, -4 }, { -6945, 10, -4 }, { 42582, 10, -4 }, { -125, 10, -2 }, { -23789, 10, -4 }, { -6545, 10, -4 }, { -29124, 10, -4 }, { -11878, 10, -4 }, { -23168, 10, -4 }, { 36699, 10, -4 }, { -14274, 10, -4 }, { -27436, 10, -4 }, { -29752, 10, -4 }, { -19126, 10, -4 }, { 18683, 10, -4 }, { 13591, 10, -4 }, { 48748, 10, -4 }, { 41801, 10, -4 }, { -2862, 10, -3 }, { 2243, 10, -4 }, { -37915, 10, -4 }, { -7246, 10, -4 }, { -27321, 10, -4 }, { 32141, 10, -4 }, { 31027, 10, -4 }, { 46525, 10, -4 }, { 5781, 10, -3 }, { -34784, 10, -4 }, { -39315, 10, -4 }, { -16979, 10, -4 } }, z { { 5987, 10, -4 }, { 5954, 10, -4 }, { 77, 10, -3 }, { -2102, 10, -3 }, { -13412, 10, -4 }, { -6134, 10, -4 }, { 7827, 10, -4 }, { -5922, 10, -4 }, { -5894, 10, -4 }, { -9865, 10, -4 }, { 1991, 10, -4 }, { 2018, 10, -4 }, { 5961, 10, -4 }, { -10285, 10, -4 }, { -1022, 10, -3 }, { -2454, 10, -4 }, { -7003, 10, -4 }, { 9619, 10, -4 }, { 52, 10, -3 }, { 17142, 10, -4 }, { 12593, 10, -4 }, { 14058, 10, -4 }, { -2917, 10, -4 }, { 2575, 10, -4 }, { 5316, 10, -4 }, { 2795, 10, -4 }, { -16024, 10, -4 }, { 12113, 10, -4 }, { -13822, 10, -4 }, { -18366, 10, -4 }, { -16371, 10, -4 }, { 13532, 10, -4 }, { -302, 10, -3 }, { 26545, 10, -4 }, { 18451, 10, -4 }, { 23673, 10, -4 }, { 8676, 10, -4 }, { 16272, 10, -4 }, { -2383, 10, -4 }, { 4534, 10, -4 }, { 9061, 10, -4 }, { -8168, 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 "0434637400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 100353, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50805, 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 { "10764073 3 15476241131708560687", "11578080 2 17968086547603317493", "12553582 1 18410863161158342631", "12788726 201 18118992224686707454", "13140716 1 18410573977099833577", "13533116 47 18118978129506622411", "13965767 371 17697922273241795873", "14739800 52 17129868467984041681", "14787075 74 18187086191498060834", "14790565 3 17760089913952742964", "14844126 61 18120076304423577970", "17492 89 18193562401149141419", "1813 80 18342471347366285998", "18785283 64 17975412730843983938", "20028762 73 17188689182958540142", "20101258 96 18410854330599261734", "20739085 24 18120651593749234705", "21049683 271 18117009968488373102", "23557571 272 18053945057132463550", "23559900 14 17895751915421984719", "23598288 3 18195528099678006366", "3421961 26 18336830917488379507", "3759504 43 17615123291511791420", "4409770 3 18046911472559321469", "474 4 17619353542868296489", "59444896 2 17547349613983255464", "7097593 13 18269002054098429211", "9981440 41 17479708560590759646" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49398, 10, -2 }, { 804, 10, -2 }, { 614, 10, -2 }, { 135, 10, -2 }, { 21, 10, -1 }, { 729, 10, -2 }, { 6, 10, -2 }, { -1054, 10, -2 }, { -271, 10, -2 }, { -423, 10, -2 }, { -11, 10, -2 }, { 66, 10, -2 }, { 7, 10, -2 }, { 117, 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 { 1061613, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2695, 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, 58, 111, 106, 112, 15, 57, 91, 79, 95, 129, 35, 49, 94, 150, 96, 68, 40, 109, 55, 29, 67, 60, 104, 121, 82, 61, 27, 144, 100, 130, 124, 78, 21, 77, 56, 28, 38, 113, 116, 4, 12, 97, 126, 140, 10, 41, 65, 149, 53, 24, 132, 105, 39, 19, 11, 103, 47, 80, 51, 54, 13, 43, 31, 123, 137, 115, 135, 14, 147, 125, 8, 25, 72, 102, 133, 98, 83, 152, 93, 134, 64, 143, 89, 99, 81, 146, 45, 22, 136, 33, 52, 108, 73, 48, 69, 86, 30, 5, 88, 118, 74, 50, 107, 34, 44, 70, 17, 3, 128, 66, 37, 101, 75, 87, 18, 20, 138, 90, 119, 110, 127, 84, 32, 145, 139, 46, 42, 63, 148, 142, 117, 26, 85, 131, 141, 114, 120, 76, 7, 122, 2, 71, 62, 151, 16, 59, 36, 9, 92, 23, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "10 -0.15", "11 0.08", "12 0.08", "13 -0.15", "14 0.4", "15 0.42", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.23", "20 -0.15", "21 -0.15", "22 0.28", "23 0.71", "24 -0.14", "25 -0.14", "26 0.71", "27 0.15", "28 0.15", "3 -0.68", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.4", "4 -0.57", "40 0.15", "41 0.15", "42 0.5", "5 -0.57", "6 -0.65", "7 -0.57", "8 0.09", "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 { 8, 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 { "10", "1 1 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 6 7 26 anion", "6 16 17 18 19 20 21 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }