PC-Compounds ::= { { id { id cid 2249 }, 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, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 9, 12, 7, 33, 19, 6, 8, 24, 19, 40, 41, 7, 20, 21, 9, 22, 10, 11, 23, 25, 26, 27, 28, 29, 30, 31, 32, 14, 15, 16, 17, 18, 16, 34, 17, 35, 36, 37, 19, 38, 39 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 6, 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 { { -10828, 10, -4 }, { -35748, 10, -4 }, { 49775, 10, -4 }, { -35767, 10, -4 }, { 62519, 10, -4 }, { -37964, 10, -4 }, { -33596, 10, -4 }, { -39474, 10, -4 }, { -18901, 10, -4 }, { -37518, 10, -4 }, { -31198, 10, -4 }, { 1138, 10, -4 }, { 25456, 10, -4 }, { 6505, 10, -4 }, { 7823, 10, -4 }, { 187, 10, -2 }, { 20018, 10, -4 }, { 38489, 10, -4 }, { 50568, 10, -4 }, { -32475, 10, -4 }, { -48576, 10, -4 }, { -398, 10, -2 }, { -50104, 10, -4 }, { -41169, 10, -4 }, { -17286, 10, -4 }, { -16444, 10, -4 }, { -43596, 10, -4 }, { -40507, 10, -4 }, { -27041, 10, -4 }, { -32256, 10, -4 }, { -20518, 10, -4 }, { -34467, 10, -4 }, { -45223, 10, -4 }, { 1269, 10, -4 }, { 4103, 10, -4 }, { 22838, 10, -4 }, { 25231, 10, -4 }, { 39605, 10, -4 }, { 3869, 10, -3 }, { 71378, 10, -4 }, { 62941, 10, -4 } }, y { { -15377, 10, -4 }, { -27555, 10, -4 }, { -8556, 10, -4 }, { 7576, 10, -4 }, { 9135, 10, -4 }, { -3845, 10, -4 }, { -17002, 10, -4 }, { 20011, 10, -4 }, { -17113, 10, -4 }, { 31671, 10, -4 }, { 2193, 10, -3 }, { -8953, 10, -4 }, { 4089, 10, -4 }, { -1462, 10, -4 }, { -998, 10, -3 }, { 5077, 10, -4 }, { -344, 10, -3 }, { 11086, 10, -4 }, { 2706, 10, -4 }, { -3029, 10, -4 }, { -4583, 10, -4 }, { -19104, 10, -4 }, { 1976, 10, -3 }, { 6419, 10, -4 }, { -9297, 10, -4 }, { -26871, 10, -4 }, { 30392, 10, -4 }, { 41116, 10, -4 }, { 32618, 10, -4 }, { 32197, 10, -4 }, { 20241, 10, -4 }, { 15435, 10, -4 }, { -2764, 10, -3 }, { -661, 10, -4 }, { -15997, 10, -4 }, { 10899, 10, -4 }, { -4356, 10, -4 }, { 14167, 10, -4 }, { 20325, 10, -4 }, { 4673, 10, -4 }, { 18464, 10, -4 } }, z { { -3658, 10, -4 }, { -5623, 10, -4 }, { -5231, 10, -4 }, { 6077, 10, -4 }, { 2042, 10, -4 }, { -2692, 10, -4 }, { 3793, 10, -4 }, { -539, 10, -4 }, { 7946, 10, -4 }, { 9099, 10, -4 }, { -13217, 10, -4 }, { -1923, 10, -4 }, { 1578, 10, -4 }, { -1234, 10, -3 }, { 10229, 10, -4 }, { -10585, 10, -4 }, { 11985, 10, -4 }, { 346, 10, -3 }, { -401, 10, -4 }, { -12129, 10, -4 }, { -5404, 10, -4 }, { 12587, 10, -4 }, { -3264, 10, -4 }, { 14645, 10, -4 }, { 15467, 10, -4 }, { 12301, 10, -4 }, { 18126, 10, -4 }, { 4423, 10, -4 }, { 12177, 10, -4 }, { -16919, 10, -4 }, { -11417, 10, -4 }, { -21396, 10, -4 }, { -7809, 10, -4 }, { -21824, 10, -4 }, { 18466, 10, -4 }, { -18777, 10, -4 }, { 21478, 10, -4 }, { 13937, 10, -4 }, { -2464, 10, -4 }, { -91, 10, -4 }, { 6018, 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 "000008C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 399034, 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 { 45675, 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 { "10087517 78 18261951951049704300", "10382601 240 17386847205748360778", "10646746 165 18412263943366641000", "12107183 9 18048310051212988866", "12633257 1 15358566084835610017", "12670546 56 18335412513065214202", "13403585 85 18341609373721807480", "13583140 156 17703785972509595630", "14251732 17 18200596899916262278", "14251764 38 18340772640814988624", "14251764 75 17552929429779284265", "14466204 15 18409162208533386632", "14573314 32 18413110559041388966", "15209294 21 18113897143548159464", "17844677 252 18339085998846703436", "19489759 90 18412261774323832066", "20261772 1 17749673995526023844", "20567600 75 18131079233926629806", "20645477 56 18343026584180597891", "20739085 24 16878785977035242074", "21279426 13 18269561546544966758", "2306618 200 18130516313953674451", "23402539 116 18270960249409455910", "23557571 272 18271810155050088779", "441001 317 18411980269118846017", "445580 125 18270128898317470976", "5104073 3 18260540122469012896", "7808743 9 18411982417024870633", "7970288 3 9438243547512215409" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36344, 10, -2 }, { 1141, 10, -2 }, { 269, 10, -2 }, { 113, 10, -2 }, { 1123, 10, -2 }, { 69, 10, -2 }, { -7, 10, -2 }, { 453, 10, -2 }, { 34, 10, -2 }, { -504, 10, -2 }, { 2, 10, -1 }, { -23, 10, -2 }, { 19, 10, -2 }, { -23, 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 { 729731, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2142, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 115, 216, 262, 125, 52, 542, 253, 133, 243, 423, 353, 561, 320, 8, 513, 9, 68, 380, 33, 205, 504, 127, 558, 226, 359, 301, 6, 215, 474, 167, 23, 165, 560, 69, 290, 89, 108, 396, 429, 4, 211, 59, 355, 227, 48, 264, 78, 551, 128, 336, 184, 230, 255, 222, 26, 7, 149, 209, 97, 44, 166, 201, 345, 132, 15, 12, 119, 54, 96, 175, 82, 61, 189, 145, 312, 124, 477, 35, 194, 385, 525, 244, 275, 147, 50, 555, 43, 179, 2, 21, 188, 532 } } } } }, 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 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.2", "19 0.57", "2 -0.68", "24 0.36", "3 -0.57", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.9", "40 0.37", "41 0.37", "5 -0.8", "6 0.27", "7 0.28", "8 0.27", "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 { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "3 8 10 11 hydrophobe", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 19, 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 } } }