PC-Compounds ::= { { id { id cid 441148 }, 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 { s, o, o, o, o, o, o, o, o, o, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 30, 59, 16, 22, 22, 26, 17, 47, 18, 48, 19, 49, 20, 50, 23, 51, 24, 52, 25, 53, 27, 55, 28, 31, 21, 28, 44, 29, 31, 58, 17, 18, 33, 19, 34, 20, 35, 23, 36, 23, 37, 22, 24, 38, 39, 40, 25, 41, 26, 42, 27, 43, 45, 46, 29, 30, 54, 56, 57, 32, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 4, top 16, bottom 19, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 16, bottom 20, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 17, bottom 23, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 23, bottom 18, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 14, top 22, bottom 24, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 3, bottom 21, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 9, top 25, bottom 21, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 10, top 24, bottom 26, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 3, top 25, bottom 27, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 15, top 30, bottom 28, below 54, parity counterclockwise, 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 { { -39152, 10, -4 }, { 13221, 10, -4 }, { 22613, 10, -4 }, { 35881, 10, -4 }, { -171, 10, -3 }, { 18534, 10, -4 }, { -9151, 10, -4 }, { 3834, 10, -4 }, { 5839, 10, -4 }, { 34419, 10, -4 }, { 49354, 10, -4 }, { -22608, 10, -4 }, { -40489, 10, -4 }, { -901, 10, -3 }, { -44417, 10, -4 }, { 13259, 10, -4 }, { 22774, 10, -4 }, { -1078, 10, -4 }, { 18128, 10, -4 }, { -6098, 10, -4 }, { 3265, 10, -4 }, { 10622, 10, -4 }, { 3832, 10, -4 }, { 12327, 10, -4 }, { 25682, 10, -4 }, { 31906, 10, -4 }, { 44298, 10, -4 }, { -21078, 10, -4 }, { -32546, 10, -4 }, { -34828, 10, -4 }, { -47379, 10, -4 }, { -60242, 10, -4 }, { 17132, 10, -4 }, { 23509, 10, -4 }, { -7985, 10, -4 }, { 25096, 10, -4 }, { -15466, 10, -4 }, { 587, 10, -4 }, { 421, 10, -3 }, { 328, 10, -4 }, { 13934, 10, -4 }, { 24147, 10, -4 }, { 3492, 10, -3 }, { -8485, 10, -4 }, { 52082, 10, -4 }, { 4177, 10, -3 }, { 41646, 10, -4 }, { 1024, 10, -4 }, { 15847, 10, -4 }, { -1284, 10, -3 }, { 9869, 10, -4 }, { 4263, 10, -4 }, { 36128, 10, -4 }, { -29894, 10, -4 }, { 57204, 10, -4 }, { -25963, 10, -4 }, { -43039, 10, -4 }, { -50511, 10, -4 }, { -40467, 10, -4 }, { -58599, 10, -4 }, { -68041, 10, -4 }, { -63571, 10, -4 } }, y { { 3363, 10, -3 }, { -3888, 10, -4 }, { 1204, 10, -3 }, { -20784, 10, -4 }, { -32653, 10, -4 }, { -19312, 10, -4 }, { -15532, 10, -4 }, { -48671, 10, -4 }, { 36462, 10, -4 }, { 3296, 10, -3 }, { 10471, 10, -4 }, { 17132, 10, -4 }, { -14002, 10, -4 }, { 13446, 10, -4 }, { 7094, 10, -4 }, { -16345, 10, -4 }, { -26315, 10, -4 }, { -2181, 10, -3 }, { -30422, 10, -4 }, { -26719, 10, -4 }, { 18234, 10, -4 }, { 6979, 10, -4 }, { -36005, 10, -4 }, { 2476, 10, -3 }, { 28857, 10, -4 }, { 17278, 10, -4 }, { 21649, 10, -4 }, { 13299, 10, -4 }, { 803, 10, -3 }, { 16201, 10, -4 }, { -3897, 10, -4 }, { -2168, 10, -4 }, { -14835, 10, -4 }, { -35273, 10, -4 }, { -14093, 10, -4 }, { -37921, 10, -4 }, { -32212, 10, -4 }, { 25926, 10, -4 }, { 3712, 10, -4 }, { -37586, 10, -4 }, { 18117, 10, -4 }, { 37528, 10, -4 }, { 9165, 10, -4 }, { 9227, 10, -4 }, { 25428, 10, -4 }, { 29373, 10, -4 }, { -27486, 10, -4 }, { -29265, 10, -4 }, { -22491, 10, -4 }, { -18946, 10, -4 }, { -54509, 10, -4 }, { 42489, 10, -4 }, { 25249, 10, -4 }, { -2174, 10, -4 }, { 13475, 10, -4 }, { 16106, 10, -4 }, { 1181, 10, -3 }, { 15215, 10, -4 }, { 37195, 10, -4 }, { 4664, 10, -4 }, { 1869, 10, -4 }, { -11854, 10, -4 } }, z { { -15411, 10, -4 }, { 357, 10, -4 }, { 15137, 10, -4 }, { -333, 10, -4 }, { 16985, 10, -4 }, { -22436, 10, -4 }, { -14252, 10, -4 }, { -6662, 10, -4 }, { -13608, 10, -4 }, { -12793, 10, -4 }, { 2042, 10, -3 }, { 14383, 10, -4 }, { 11355, 10, -4 }, { -405, 10, -3 }, { 2315, 10, -4 }, { 7289, 10, -4 }, { 524, 10, -4 }, { 7751, 10, -4 }, { -13512, 10, -4 }, { -5961, 10, -4 }, { 188, 10, -3 }, { 9221, 10, -4 }, { -13206, 10, -4 }, { -8591, 10, -4 }, { -2302, 10, -4 }, { 559, 10, -3 }, { 13356, 10, -4 }, { 2803, 10, -4 }, { -58, 10, -2 }, { -1854, 10, -3 }, { 10232, 10, -4 }, { 17859, 10, -4 }, { 17466, 10, -4 }, { 6814, 10, -4 }, { 11324, 10, -4 }, { -1745, 10, -3 }, { -4362, 10, -4 }, { 9257, 10, -4 }, { 17503, 10, -4 }, { -2348, 10, -3 }, { -17167, 10, -4 }, { 4236, 10, -4 }, { -1165, 10, -4 }, { -13274, 10, -4 }, { 6658, 10, -4 }, { 20697, 10, -4 }, { -4381, 10, -4 }, { 25679, 10, -4 }, { -31224, 10, -4 }, { -22574, 10, -4 }, { -11567, 10, -4 }, { -6143, 10, -4 }, { -18465, 10, -4 }, { -8766, 10, -4 }, { 25308, 10, -4 }, { -24956, 10, -4 }, { -24315, 10, -4 }, { 2736, 10, -4 }, { -28272, 10, -4 }, { 26235, 10, -4 }, { 1134, 10, -3 }, { 21692, 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 "0006BB3C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 844362, 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 { 121903, 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 { "12035758 1 18342166736139236850", "12156800 1 17178318512265797399", "12422481 6 18195779965545531682", "12553582 1 17690283703395201545", "12788726 201 17403176397051993868", "13140716 1 18266175024333969505", "133893 2 18267606622975529353", "13583140 156 17024281150608188537", "14863182 85 18340779203339822280", "17138139 8 17268022104008840893", "17492 54 18265060128829379174", "20739085 24 18338809930738089465", "20775438 99 17470407804821975109", "21197605 99 18049173447446632163", "22182313 1 18336263453423791321", "23559900 14 18191866730168239045", "3298306 158 18409167727054795397", "59755656 520 18058732532375642040", "6287921 2 18272939284524587075", "6438718 38 17839183261410410174", "6669772 16 18272938241264058310", "9862522 239 18196086879007043546" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 582, 10, 0 }, { 865, 10, -2 }, { 568, 10, -2 }, { 188, 10, -2 }, { 862, 10, -2 }, { 256, 10, -2 }, { -8, 10, -2 }, { -448, 10, -2 }, { 369, 10, -2 }, { -368, 10, -2 }, { -232, 10, -2 }, { 4, 10, -1 }, { 1, 10, -2 }, { 253, 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 { 1179126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3397, 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, 31, 65, 56, 87, 21, 95, 92, 26, 84, 57, 89, 90, 73, 81, 15, 98, 51, 11, 70, 43, 85, 74, 69, 97, 63, 75, 36, 19, 42, 79, 83, 72, 10, 41, 27, 49, 29, 61, 52, 93, 82, 71, 5, 4, 80, 28, 54, 2, 40, 25, 68, 8, 32, 91, 7, 38, 30, 47, 45, 94, 58, 9, 18, 37, 96, 55, 77, 20, 22, 23, 16, 53, 44, 6, 46, 67, 88, 66, 3, 24, 59, 60, 14, 48, 86, 34, 12, 64, 78, 50, 13, 76, 33, 62, 35, 17, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.41", "10 -0.68", "11 -0.68", "12 -0.57", "13 -0.57", "14 -0.73", "15 -0.73", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.3", "22 0.56", "23 0.28", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.57", "29 0.36", "3 -0.56", "30 0.23", "31 0.57", "32 0.06", "4 -0.68", "44 0.37", "47 0.4", "48 0.4", "49 0.4", "5 -0.68", "50 0.4", "51 0.4", "52 0.4", "53 0.4", "55 0.4", "58 0.37", "59 0.18", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 114, 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 { "24", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 13 acceptor", "1 14 donor", "1 15 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 16 17 18 19 20 23 rings", "6 3 21 22 24 25 26 rings" } } }, count { heavy-atom 32, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }