PC-Compounds ::= { { id { id cid 19675364 }, 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 }, element { s, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 15, 15, 15, 17, 17, 17, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 12, 14, 18, 16, 23, 16, 14, 18, 37, 15, 18, 40, 8, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 13, 12, 34, 35, 14, 16, 17, 19, 36, 20, 38, 39, 21, 22, 41, 42, 43, 24, 44, 25, 45, 27, 46, 47, 26, 48, 26, 49, 50, 51, 52, 53 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 17, bottom 19, below 36, 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, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 455, 10, -3 }, { -17737, 10, -4 }, { 26914, 10, -4 }, { 46204, 10, -4 }, { 3409, 10, -4 }, { -15455, 10, -4 }, { 46042, 10, -4 }, { 44334, 10, -4 }, { 3495, 10, -3 }, { 30143, 10, -4 }, { 21028, 10, -4 }, { 19646, 10, -4 }, { 25528, 10, -4 }, { 11829, 10, -4 }, { -28873, 10, -4 }, { 33873, 10, -4 }, { -29382, 10, -4 }, { -9721, 10, -4 }, { -38802, 10, -4 }, { -19464, 10, -4 }, { -51768, 10, -4 }, { -34981, 10, -4 }, { 34601, 10, -4 }, { -6091, 10, -3 }, { -44125, 10, -4 }, { -57089, 10, -4 }, { 25256, 10, -4 }, { 45837, 10, -4 }, { 55852, 10, -4 }, { 51039, 10, -4 }, { 47399, 10, -4 }, { 35337, 10, -4 }, { 36688, 10, -4 }, { 13355, 10, -4 }, { 1964, 10, -3 }, { -31626, 10, -4 }, { 7838, 10, -4 }, { -27234, 10, -4 }, { -39501, 10, -4 }, { -9839, 10, -4 }, { -21115, 10, -4 }, { -20676, 10, -4 }, { -9112, 10, -4 }, { -54876, 10, -4 }, { -25083, 10, -4 }, { 40005, 10, -4 }, { 41776, 10, -4 }, { -71007, 10, -4 }, { -41173, 10, -4 }, { -64212, 10, -4 }, { 30808, 10, -4 }, { 19633, 10, -4 }, { 179, 10, -2 } }, y { { 13174, 10, -4 }, { -29105, 10, -4 }, { -25194, 10, -4 }, { -13024, 10, -4 }, { -13057, 10, -4 }, { -4183, 10, -4 }, { 31262, 10, -4 }, { 16336, 10, -4 }, { 39742, 10, -4 }, { 11875, 10, -4 }, { 35739, 10, -4 }, { 20841, 10, -4 }, { -16, 10, -2 }, { -2326, 10, -4 }, { -3751, 10, -4 }, { -13349, 10, -4 }, { 4848, 10, -4 }, { -14761, 10, -4 }, { 1041, 10, -4 }, { 193, 10, -4 }, { -4104, 10, -4 }, { 106, 10, -2 }, { -37271, 10, -4 }, { 307, 10, -4 }, { 15013, 10, -4 }, { 9865, 10, -4 }, { -49108, 10, -4 }, { 3272, 10, -3 }, { 34662, 10, -4 }, { 10667, 10, -4 }, { 14478, 10, -4 }, { 38495, 10, -4 }, { 50363, 10, -4 }, { 40251, 10, -4 }, { 39685, 10, -4 }, { -13949, 10, -4 }, { -21616, 10, -4 }, { 15339, 10, -4 }, { 4613, 10, -4 }, { 4121, 10, -4 }, { -1032, 10, -3 }, { 6126, 10, -4 }, { 136, 10, -3 }, { -11539, 10, -4 }, { 15008, 10, -4 }, { -37846, 10, -4 }, { -3727, 10, -3 }, { -3693, 10, -4 }, { 225, 10, -2 }, { 13312, 10, -4 }, { -58525, 10, -4 }, { -4855, 10, -3 }, { -49123, 10, -4 } }, z { { -3653, 10, -4 }, { -3911, 10, -4 }, { -2767, 10, -4 }, { -452, 10, -4 }, { -464, 10, -3 }, { 6622, 10, -4 }, { -2784, 10, -4 }, { 45, 10, -3 }, { 3614, 10, -4 }, { -1253, 10, -4 }, { -1522, 10, -4 }, { -1902, 10, -4 }, { -2145, 10, -4 }, { -3484, 10, -4 }, { 12158, 10, -4 }, { -1691, 10, -4 }, { 24902, 10, -4 }, { -117, 10, -4 }, { 1763, 10, -4 }, { 35493, 10, -4 }, { 1609, 10, -4 }, { -765, 10, -3 }, { -2392, 10, -4 }, { -7957, 10, -4 }, { -17215, 10, -4 }, { -17369, 10, -4 }, { -3706, 10, -4 }, { -13661, 10, -4 }, { 72, 10, -3 }, { -6092, 10, -4 }, { 10816, 10, -4 }, { 14514, 10, -4 }, { 1549, 10, -4 }, { 487, 10, -3 }, { -11664, 10, -4 }, { 15102, 10, -4 }, { -7885, 10, -4 }, { 22492, 10, -4 }, { 29135, 10, -4 }, { 8054, 10, -4 }, { 38056, 10, -4 }, { 44613, 10, -4 }, { 32143, 10, -4 }, { 89, 10, -2 }, { -7666, 10, -4 }, { 712, 10, -3 }, { -1067, 10, -3 }, { -8073, 10, -4 }, { -24509, 10, -4 }, { -24808, 10, -4 }, { -3463, 10, -4 }, { -13085, 10, -4 }, { 4406, 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 "012C38E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 646771, 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 { 40688, 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 { "10258939 38 17608654143721480403", "10411042 1 17979071587972852446", "12107183 9 17911244910436198545", "12166972 35 18130500834548602531", "12403259 415 18186522099140990845", "12788726 201 17035854322308357274", "13402501 40 18187075200492459189", "13583140 156 18334307465251578163", "14468879 13 18042122219015572937", "14790565 3 17903360647761501484", "15238133 3 15936402338758969061", "17349148 13 17703510987207480679", "18335252 114 18121484766898818653", "192875 21 17917711284131252713", "20157964 124 18411133662851509077", "20645477 70 18408322164142582262", "21033648 144 18339647848977280397", "21033648 29 17676209087261449181", "212916 134 16298378068361725025", "2132832 1 17916022361013763449", "23559900 14 18411979161228286714", "4015057 19 18336267825742573603", "9981440 41 18050000296763440202" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 54165, 10, -2 }, { 1199, 10, -2 }, { 49, 10, -1 }, { 172, 10, -2 }, { 984, 10, -2 }, { 346, 10, -2 }, { 195, 10, -2 }, { -446, 10, -2 }, { -336, 10, -2 }, { -928, 10, -2 }, { -101, 10, -2 }, { 302, 10, -2 }, { -4, 10, -1 }, { 118, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1115673, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3133, 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, 148, 88, 20, 17, 80, 140, 52, 38, 143, 95, 4, 56, 39, 6, 136, 66, 105, 139, 49, 10, 112, 110, 100, 104, 13, 144, 125, 30, 36, 51, 55, 137, 133, 120, 29, 58, 108, 31, 84, 83, 9, 86, 18, 132, 63, 128, 59, 44, 78, 47, 142, 73, 61, 14, 71, 97, 32, 19, 134, 135, 48, 62, 99, 117, 76, 106, 81, 145, 16, 121, 123, 67, 50, 146, 7, 23, 79, 68, 91, 5, 69, 74, 119, 111, 124, 57, 141, 3, 147, 65, 118, 109, 21, 103, 82, 130, 33, 115, 60, 8, 77, 70, 53, 22, 90, 25, 114, 45, 43, 12, 131, 2, 96, 11, 92, 41, 28, 129, 107, 149, 37, 64, 126, 75, 116, 98, 85, 122, 27, 40, 46, 87, 15, 113, 42, 138, 127, 94, 35, 26, 72, 89, 54, 34, 101, 24, 102, 93, 150 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 -0.18", "11 0.18", "12 -0.14", "13 -0.09", "14 0.1", "15 0.44", "16 0.81", "18 0.5", "19 -0.14", "2 -0.38", "21 -0.15", "22 -0.15", "23 0.28", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.43", "37 0.37", "4 -0.57", "40 0.37", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.49", "50 0.15", "6 -0.73", "8 0.18" } }, { 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 { 98, 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 { "8", "1 2 acceptor", "1 20 hydrophobe", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 1 10 12 13 14 rings", "6 19 21 22 24 25 26 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 7 } } }