PC-Compounds ::= { { id { id cid 2765972 }, 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 { s, o, o, o, n, n, 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, 1, 1, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 2, 3, 7, 14, 12, 9, 12, 13, 8, 12, 23, 8, 11, 22, 9, 10, 15, 24, 25, 26, 27, 28, 16, 29, 30, 17, 18, 31, 32, 33, 34, 35, 36, 19, 37, 20, 38, 21, 39, 21, 40, 41 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 11, 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 { { 18938, 10, -4 }, { 14954, 10, -4 }, { 31045, 10, -4 }, { -29739, 10, -4 }, { -23529, 10, -4 }, { -11539, 10, -4 }, { 5571, 10, -4 }, { -6225, 10, -4 }, { -134, 10, -2 }, { -11692, 10, -4 }, { 3222, 10, -4 }, { -22654, 10, -4 }, { -33362, 10, -4 }, { 20162, 10, -4 }, { -19668, 10, -4 }, { -28605, 10, -4 }, { 28421, 10, -4 }, { 12839, 10, -4 }, { 29383, 10, -4 }, { 13803, 10, -4 }, { 22075, 10, -4 }, { 8535, 10, -4 }, { -7965, 10, -4 }, { -1106, 10, -4 }, { -14459, 10, -4 }, { 1258, 10, -4 }, { 12019, 10, -4 }, { -5281, 10, -4 }, { -42443, 10, -4 }, { -36039, 10, -4 }, { -18276, 10, -4 }, { -16403, 10, -4 }, { -30388, 10, -4 }, { -19475, 10, -4 }, { -2642, 10, -3 }, { -3629, 10, -3 }, { 34123, 10, -4 }, { 6442, 10, -4 }, { 35807, 10, -4 }, { 8125, 10, -4 }, { 22821, 10, -4 } }, y { { 14817, 10, -4 }, { 18149, 10, -4 }, { 20448, 10, -4 }, { 5773, 10, -4 }, { -2315, 10, -4 }, { 14253, 10, -4 }, { 18687, 10, -4 }, { 11214, 10, -4 }, { 1235, 10, -4 }, { -5561, 10, -4 }, { 3371, 10, -3 }, { 5847, 10, -4 }, { -12624, 10, -4 }, { -279, 10, -3 }, { 1508, 10, -4 }, { -26056, 10, -4 }, { -8538, 10, -4 }, { -10521, 10, -4 }, { -22436, 10, -4 }, { -24421, 10, -4 }, { -30377, 10, -4 }, { 15238, 10, -4 }, { 21394, 10, -4 }, { -5484, 10, -4 }, { -16136, 10, -4 }, { 38027, 10, -4 }, { 38837, 10, -4 }, { 36089, 10, -4 }, { -9834, 10, -4 }, { -13167, 10, -4 }, { -3548, 10, -4 }, { 11896, 10, -4 }, { 1575, 10, -4 }, { -29309, 10, -4 }, { -2561, 10, -3 }, { -33683, 10, -4 }, { -2525, 10, -4 }, { -615, 10, -3 }, { -27077, 10, -4 }, { -30605, 10, -4 }, { -41199, 10, -4 } }, z { { 3536, 10, -4 }, { 17088, 10, -4 }, { -2158, 10, -4 }, { 22433, 10, -4 }, { 879, 10, -4 }, { 9928, 10, -4 }, { -7389, 10, -4 }, { -2405, 10, -4 }, { -792, 10, -3 }, { -21023, 10, -4 }, { -7966, 10, -4 }, { 12485, 10, -4 }, { -139, 10, -3 }, { 2671, 10, -4 }, { -31819, 10, -4 }, { 375, 10, -3 }, { -684, 10, -3 }, { 11519, 10, -4 }, { -7525, 10, -4 }, { 10833, 10, -4 }, { 1311, 10, -4 }, { -17355, 10, -4 }, { 16154, 10, -4 }, { -23881, 10, -4 }, { -20545, 10, -4 }, { 191, 10, -3 }, { -1201, 10, -3 }, { -14451, 10, -4 }, { 4081, 10, -4 }, { -11977, 10, -4 }, { -41431, 10, -4 }, { -33026, 10, -4 }, { -29602, 10, -4 }, { -1334, 10, -4 }, { 14474, 10, -4 }, { 216, 10, -3 }, { -13852, 10, -4 }, { 19116, 10, -4 }, { -14952, 10, -4 }, { 17724, 10, -4 }, { 774, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002A349400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 381645, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35538, 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 { "11578080 2 17968097490984886701", "12553582 1 18193562172792720282", "12596599 1 18272382931456530626", "13583140 156 18129940221563837721", "14178342 30 18339922735352989321", "14223421 5 18341048622469595827", "14787075 74 17050764232635812225", "14817 1 15359637120450119517", "15209289 33 18200034091934430752", "16945 1 18264489473293210720", "17349148 13 17462585909863293258", "17492 54 16809002413335052654", "18927931 339 17830733150234028074", "20645476 183 16745939477326033700", "21421861 104 17980798074953102971", "21731516 1 18192152603159552418", "22445834 79 18202286939218807273", "23419403 2 15324672496067837941", "23557571 272 14851607716927875153", "23598291 2 18201173065136088441", "23728640 28 16823314313553854498", "238 59 17470683000302998919", "2748010 2 18261938713479839380", "4340502 62 17256527951328506017", "7097593 13 18268733699998557049", "81228 2 17691374461795472484", "8272917 22 18263933301077659877" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40845, 10, -2 }, { 492, 10, -2 }, { 347, 10, -2 }, { 202, 10, -2 }, { 56, 10, -2 }, { 1, 10, -1 }, { 92, 10, -2 }, { -258, 10, -2 }, { -19, 10, -2 }, { -174, 10, -2 }, { -13, 10, -2 }, { 165, 10, -2 }, { 26, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 845387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2355, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 4, 2, 9, 13, 12, 14, 3, 10, 6, 7, 11, 15, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 1.2", "10 0.14", "12 0.69", "13 0.3", "14 -0.01", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "23 0.37", "3 -0.65", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.47", "6 -0.54", "7 0.24", "8 -0.03", "9 -0.03" } }, { 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 { 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 { "7", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 5 6 8 9 12 rings", "6 14 17 18 19 20 21 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 2 } } }