PC-Compounds ::= { { id { id cid 61510392 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20 }, aid2 { 11, 15, 47, 11, 13, 38, 5, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 14, 16, 15, 17, 18, 39, 19, 40, 20, 41, 42, 43, 44, 20, 45, 46 }, order { 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, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 15, above 2, top 14, bottom 18, below 39, 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, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 4263, 10, -4 }, { 49337, 10, -4 }, { 1692, 10, -3 }, { -45525, 10, -4 }, { -32355, 10, -4 }, { -57569, 10, -4 }, { -20311, 10, -4 }, { -70718, 10, -4 }, { -7007, 10, -4 }, { -83092, 10, -4 }, { 5224, 10, -4 }, { -96149, 10, -4 }, { 30252, 10, -4 }, { 41007, 10, -4 }, { 38829, 10, -4 }, { 32564, 10, -4 }, { 54076, 10, -4 }, { 38233, 10, -4 }, { 45633, 10, -4 }, { 56388, 10, -4 }, { -45807, 10, -4 }, { -46092, 10, -4 }, { -31947, 10, -4 }, { -31872, 10, -4 }, { -5744, 10, -3 }, { -56906, 10, -4 }, { -20875, 10, -4 }, { -20704, 10, -4 }, { -71399, 10, -4 }, { -7069, 10, -3 }, { -6517, 10, -4 }, { -6357, 10, -4 }, { -83441, 10, -4 }, { -82256, 10, -4 }, { -96305, 10, -4 }, { -104631, 10, -4 }, { -97518, 10, -4 }, { 15664, 10, -4 }, { 29784, 10, -4 }, { 24833, 10, -4 }, { 62646, 10, -4 }, { 47673, 10, -4 }, { 36666, 10, -4 }, { 30147, 10, -4 }, { 4745, 10, -3 }, { 66562, 10, -4 }, { 4758, 10, -3 } }, y { { 19079, 10, -4 }, { -25582, 10, -4 }, { -659, 10, -4 }, { 3649, 10, -4 }, { -411, 10, -3 }, { -5786, 10, -4 }, { 5329, 10, -4 }, { 1976, 10, -4 }, { -2183, 10, -4 }, { -7025, 10, -4 }, { 6884, 10, -4 }, { 581, 10, -4 }, { 4075, 10, -4 }, { -4796, 10, -4 }, { -19556, 10, -4 }, { 17808, 10, -4 }, { 64, 10, -4 }, { -26215, 10, -4 }, { 2267, 10, -3 }, { 13797, 10, -4 }, { 9585, 10, -4 }, { 10683, 10, -4 }, { -9903, 10, -4 }, { -11263, 10, -4 }, { -11589, 10, -4 }, { -12936, 10, -4 }, { 11323, 10, -4 }, { 12402, 10, -4 }, { 9096, 10, -4 }, { 7899, 10, -4 }, { -9119, 10, -4 }, { -8117, 10, -4 }, { -12614, 10, -4 }, { -14426, 10, -4 }, { 5955, 10, -4 }, { -6334, 10, -4 }, { 7852, 10, -4 }, { -10718, 10, -4 }, { -21951, 10, -4 }, { 25343, 10, -4 }, { -6614, 10, -4 }, { -24915, 10, -4 }, { -37006, 10, -4 }, { -22087, 10, -4 }, { 33361, 10, -4 }, { 17584, 10, -4 }, { -35139, 10, -4 } }, z { { 621, 10, -4 }, { -9075, 10, -4 }, { -587, 10, -4 }, { -611, 10, -4 }, { -1286, 10, -4 }, { -983, 10, -4 }, { -583, 10, -4 }, { 32, 10, -4 }, { -887, 10, -4 }, { -59, 10, -4 }, { -267, 10, -4 }, { 1666, 10, -4 }, { -201, 10, -4 }, { -602, 10, -4 }, { -1449, 10, -4 }, { 593, 10, -4 }, { -209, 10, -4 }, { 12319, 10, -4 }, { 986, 10, -4 }, { 584, 10, -4 }, { 8608, 10, -4 }, { -9007, 10, -4 }, { -10589, 10, -4 }, { 7013, 10, -4 }, { -10287, 10, -4 }, { 7306, 10, -4 }, { 8591, 10, -4 }, { -8962, 10, -4 }, { -8287, 10, -4 }, { 9268, 10, -4 }, { 7598, 10, -4 }, { -1009, 10, -3 }, { -9486, 10, -4 }, { 799, 10, -3 }, { 112, 10, -2 }, { 1507, 10, -4 }, { -64, 10, -2 }, { -919, 10, -4 }, { -7102, 10, -4 }, { 93, 10, -3 }, { -364, 10, -4 }, { 17735, 10, -4 }, { 11285, 10, -4 }, { 18434, 10, -4 }, { 1607, 10, -4 }, { 922, 10, -4 }, { -9473, 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 "03AA92F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 356476, 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 { 30446, 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 { "10299344 5 18130788975942121975", "10411042 1 18123189005758954086", "11719270 70 17561366158713382359", "12107183 9 17766003796282334704", "13073987 5 18411417280948809209", "13533116 47 18343300361932121555", "13617811 41 16008750195598351183", "13685833 64 18334576837299760757", "14170010 4 18334013925801143869", "14251764 18 18131917066319338745", "14251764 46 16845294955478751916", "14933364 13 18408885144699059245", "15183329 4 18273217495874415473", "15510794 2 18187085075613425699", "16120349 18 18339076099058284821", "17492 89 18197779891202339422", "17844677 252 18336550421500468165", "19427546 62 18190744335524194560", "20157964 124 18409449197678093962", "20281389 69 18272932726763796961", "20645477 70 18411418380744955358", "21267235 1 18342178826587738406", "21344244 78 18129930192788744240", "220451 1 17989202677062477983", "22224240 67 12607401088565105197", "22956985 138 16484184396236562606", "23081809 10 17846495942255177925", "239999 70 18412548700357995830", "255183 451 18128546968696518542", "28498 318 18411135815241937127", "33824 294 18408319991601196114", "34797466 226 16660368090676821295", "4073 2 18115873065160310707", "42630746 31 18408884040839554306", "465052 167 18272653411665006550", "5104073 3 18269830930814414080", "6025842 7 18412266151544086902", "67123 10 18412262874985193271", "8209 1 18412826906663991037" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39487, 10, -2 }, { 2397, 10, -2 }, { 22, 10, -1 }, { 72, 10, -2 }, { 648, 10, -1 }, { 85, 10, -2 }, { 5, 10, -2 }, { 238, 10, -2 }, { 45, 10, -2 }, { -555, 10, -2 }, { 2, 10, -1 }, { -41, 10, -2 }, { 28, 10, -2 }, { 4, 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 { 778974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2356, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 80, 69, 53, 43, 52, 84, 16, 27, 51, 85, 65, 61, 83, 34, 47, 64, 86, 46, 5, 32, 76, 10, 66, 35, 31, 18, 72, 71, 62, 81, 15, 41, 39, 29, 22, 13, 59, 60, 25, 24, 26, 37, 36, 2, 78, 9, 75, 77, 50, 4, 8, 56, 79, 55, 12, 74, 23, 82, 11, 28, 33, 21, 45, 70, 49, 20, 73, 67, 42, 19, 48, 14, 40, 3, 54, 7, 44, 57, 63, 17, 30, 58, 68, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.57", "11 0.57", "13 0.12", "14 -0.14", "15 0.42", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "3 -0.55", "38 0.37", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.4", "9 0.06" } }, { 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 { "6", "1 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 donor", "6 13 14 16 17 19 20 rings" } } }, count { heavy-atom 20, 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 3 } } }