PC-Compounds ::= { { id { id cid 60185971 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 14, 48, 16, 18, 30, 31, 9, 11, 15, 12, 13, 18, 16, 22, 47, 9, 10, 12, 32, 13, 33, 11, 14, 34, 16, 35, 36, 37, 17, 38, 39, 19, 40, 41, 21, 42, 20, 43, 44, 45, 21, 23, 46, 24, 49, 50, 25, 26, 27, 51, 52, 28, 53, 29, 54, 55, 56, 57, 30, 58, 30, 59, 60, 61, 62 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 10, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 13, bottom 8, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 10, bottom 16, below 35, parity clockwise, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -38883, 10, -4 }, { -31319, 10, -4 }, { 23109, 10, -4 }, { 78316, 10, -4 }, { -24911, 10, -4 }, { 4825, 10, -4 }, { -52929, 10, -4 }, { -1798, 10, -3 }, { -15192, 10, -4 }, { -26108, 10, -4 }, { -34455, 10, -4 }, { -4347, 10, -4 }, { -981, 10, -4 }, { -34543, 10, -4 }, { -31442, 10, -4 }, { -39149, 10, -4 }, { 5842, 10, -4 }, { 17848, 10, -4 }, { -21314, 10, -4 }, { 25534, 10, -4 }, { 19432, 10, -4 }, { -59994, 10, -4 }, { 39356, 10, -4 }, { -63817, 10, -4 }, { 49646, 10, -4 }, { 42159, 10, -4 }, { -72701, 10, -4 }, { 62737, 10, -4 }, { 55251, 10, -4 }, { 65539, 10, -4 }, { 80473, 10, -4 }, { -23964, 10, -4 }, { -159, 10, -2 }, { -19415, 10, -4 }, { -42723, 10, -4 }, { -3784, 10, -4 }, { -119, 10, -3 }, { -28595, 10, -4 }, { -43282, 10, -4 }, { -37157, 10, -4 }, { -38544, 10, -4 }, { 1873, 10, -4 }, { -26645, 10, -4 }, { -14031, 10, -4 }, { -16213, 10, -4 }, { 24462, 10, -4 }, { -58518, 10, -4 }, { -44264, 10, -4 }, { -68946, 10, -4 }, { -53702, 10, -4 }, { -54772, 10, -4 }, { -69049, 10, -4 }, { 47679, 10, -4 }, { 34251, 10, -4 }, { -81812, 10, -4 }, { -67521, 10, -4 }, { -75648, 10, -4 }, { 70714, 10, -4 }, { 56721, 10, -4 }, { 91182, 10, -4 }, { 77976, 10, -4 }, { 75224, 10, -4 } }, y { { -22369, 10, -4 }, { -10404, 10, -4 }, { -4502, 10, -4 }, { -11726, 10, -4 }, { 14664, 10, -4 }, { 696, 10, -3 }, { -3673, 10, -4 }, { 8681, 10, -4 }, { 18198, 10, -4 }, { -2623, 10, -4 }, { 5051, 10, -4 }, { 4546, 10, -4 }, { 14797, 10, -4 }, { -10258, 10, -4 }, { 26405, 10, -4 }, { -3798, 10, -4 }, { 1815, 10, -3 }, { 2219, 10, -4 }, { 35811, 10, -4 }, { 599, 10, -3 }, { 1355, 10, -3 }, { -11553, 10, -4 }, { 1348, 10, -4 }, { -25336, 10, -4 }, { 10614, 10, -4 }, { -12313, 10, -4 }, { -24667, 10, -4 }, { 622, 10, -3 }, { -16709, 10, -4 }, { -7441, 10, -4 }, { -2583, 10, -3 }, { 13624, 10, -4 }, { 28508, 10, -4 }, { -9728, 10, -4 }, { 10244, 10, -4 }, { -5887, 10, -4 }, { 10968, 10, -4 }, { -12827, 10, -4 }, { -4515, 10, -4 }, { 31832, 10, -4 }, { 23357, 10, -4 }, { 24134, 10, -4 }, { 44438, 10, -4 }, { 39882, 10, -4 }, { 31036, 10, -4 }, { 16429, 10, -4 }, { 2118, 10, -4 }, { -2704, 10, -3 }, { -592, 10, -3 }, { -12612, 10, -4 }, { -31024, 10, -4 }, { -30849, 10, -4 }, { 21306, 10, -4 }, { -19674, 10, -4 }, { -1895, 10, -3 }, { -20017, 10, -4 }, { -34758, 10, -4 }, { 13485, 10, -4 }, { -27454, 10, -4 }, { -27441, 10, -4 }, { -30405, 10, -4 }, { -30599, 10, -4 } }, z { { -16705, 10, -4 }, { 15572, 10, -4 }, { -21486, 10, -4 }, { 7747, 10, -4 }, { 341, 10, -3 }, { -13143, 10, -4 }, { 10125, 10, -4 }, { -18841, 10, -4 }, { -7046, 10, -4 }, { -12513, 10, -4 }, { -2294, 10, -4 }, { -24218, 10, -4 }, { -3395, 10, -4 }, { -22638, 10, -4 }, { 9089, 10, -4 }, { 8795, 10, -4 }, { 7607, 10, -4 }, { -12634, 10, -4 }, { 15394, 10, -4 }, { -182, 10, -4 }, { 9146, 10, -4 }, { 19966, 10, -4 }, { 1909, 10, -4 }, { 14707, 10, -4 }, { 3593, 10, -4 }, { 2193, 10, -4 }, { 2365, 10, -4 }, { 5557, 10, -4 }, { 4156, 10, -4 }, { 5839, 10, -4 }, { 7925, 10, -4 }, { -26605, 10, -4 }, { -10734, 10, -4 }, { -7438, 10, -4 }, { -7315, 10, -4 }, { -27475, 10, -4 }, { -32519, 10, -4 }, { -31462, 10, -4 }, { -25881, 10, -4 }, { 1452, 10, -4 }, { 16866, 10, -4 }, { 15634, 10, -4 }, { 19568, 10, -4 }, { 8341, 10, -4 }, { 23808, 10, -4 }, { 18336, 10, -4 }, { 3932, 10, -4 }, { -2332, 10, -3 }, { 22805, 10, -4 }, { 2887, 10, -3 }, { 12245, 10, -4 }, { 22603, 10, -4 }, { 3345, 10, -4 }, { 952, 10, -4 }, { 4401, 10, -4 }, { -6078, 10, -4 }, { -689, 10, -4 }, { 6848, 10, -4 }, { 4276, 10, -4 }, { 9547, 10, -4 }, { -1708, 10, -4 }, { 16272, 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 "03965D7300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 864516, 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 { 61366, 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 { "10 15 17489310818826129768", "10076449 9 11819576817834132545", "10674148 151 16009020710256183941", "12633257 1 17489593402305277217", "12760667 363 18187931711776352107", "12895836 83 9511465494519583697", "13103583 49 17775002435530006887", "13540713 4 17200815310243928413", "13782708 43 17459462253284117514", "14856354 85 18060416937044507684", "14931854 50 13479124696620586409", "15183329 4 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18128543665333735873", "999808 66 18334295365985573563" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 1901, 10, -2 }, { 292, 10, -2 }, { 201, 10, -2 }, { 1905, 10, -2 }, { 38, 10, -2 }, { -96, 10, -2 }, { -1908, 10, -2 }, { 951, 10, -2 }, { -259, 10, -2 }, { 136, 10, -2 }, { -249, 10, -2 }, { -16, 10, -2 }, { -19, 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 { 1284461, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3353, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 10, 3, 11, 12, 13, 2, 5, 9, 4, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.68", "11 0.33", "12 0.3", "13 -0.03", "14 0.28", "15 0.27", "16 0.57", "17 -0.15", "18 0.62", "2 -0.57", "20 -0.01", "21 -0.15", "22 0.3", "23 0.03", "25 -0.15", "26 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.28", "4 -0.36", "42 0.15", "46 0.15", "47 0.37", "48 0.4", "5 -0.81", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 -0.47", "7 -0.73", "9 0.41" } }, { 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 { 88, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 5 8 9 10 11 rings", "5 6 8 9 12 13 rings", "6 23 25 26 28 29 30 rings", "6 6 13 17 18 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }