PC-Compounds ::= { { id { id cid 54647166 }, 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, 63, 64, 65, 66, 67, 68 }, element { s, 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, 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, 1, 1, 2, 2, 3, 3, 4, 4, 5, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 6, 7, 9, 26, 14, 15, 12, 17, 19, 52, 23, 32, 33, 22, 53, 23, 25, 54, 12, 13, 16, 39, 14, 40, 15, 41, 42, 19, 43, 18, 44, 17, 20, 21, 23, 45, 46, 47, 48, 22, 49, 24, 50, 24, 51, 27, 55, 56, 57, 58, 59, 28, 29, 30, 60, 31, 61, 32, 62, 32, 63, 34, 35, 36, 64, 37, 65, 38, 66, 38, 67, 68 }, order { double, double, single, single, single, single, 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, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 16, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 14, bottom 11, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 19, bottom 12, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 13, bottom 18, below 44, 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, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -2399, 10, -4 }, { 29121, 10, -4 }, { 33022, 10, -4 }, { 18454, 10, -4 }, { 11906, 10, -4 }, { -498, 10, -3 }, { 268, 10, -4 }, { -46184, 10, -4 }, { 9797, 10, -4 }, { 5418, 10, -4 }, { 39735, 10, -4 }, { 37563, 10, -4 }, { 38511, 10, -4 }, { 27202, 10, -4 }, { 27271, 10, -4 }, { 29748, 10, -4 }, { 26815, 10, -4 }, { 27389, 10, -4 }, { 28235, 10, -4 }, { 24271, 10, -4 }, { 18446, 10, -4 }, { 15653, 10, -4 }, { 14236, 10, -4 }, { 12781, 10, -4 }, { -7859, 10, -4 }, { -16391, 10, -4 }, { -18043, 10, -4 }, { -20041, 10, -4 }, { -25504, 10, -4 }, { -295, 10, -2 }, { -34963, 10, -4 }, { -36961, 10, -4 }, { -42522, 10, -4 }, { -30091, 10, -4 }, { -51267, 10, -4 }, { -26405, 10, -4 }, { -47581, 10, -4 }, { -3515, 10, -3 }, { 49618, 10, -4 }, { 47205, 10, -4 }, { 37268, 10, -4 }, { 48004, 10, -4 }, { 16953, 10, -4 }, { 17547, 10, -4 }, { 35228, 10, -4 }, { 29523, 10, -4 }, { 38042, 10, -4 }, { 26525, 10, -4 }, { 26815, 10, -4 }, { 16243, 10, -4 }, { 6094, 10, -4 }, { 19302, 10, -4 }, { 8024, 10, -4 }, { 8196, 10, -4 }, { -7657, 10, -4 }, { -10445, 10, -4 }, { -25179, 10, -4 }, { -14686, 10, -4 }, { -17826, 10, -4 }, { -1436, 10, -3 }, { -24049, 10, -4 }, { -31002, 10, -4 }, { -4074, 10, -3 }, { -2317, 10, -3 }, { -6096, 10, -3 }, { -16738, 10, -4 }, { -54389, 10, -4 }, { -32279, 10, -4 } }, y { { 31047, 10, -4 }, { -20636, 10, -4 }, { 13351, 10, -4 }, { -25546, 10, -4 }, { -45504, 10, -4 }, { 38329, 10, -4 }, { 16802, 10, -4 }, { -10085, 10, -4 }, { 39413, 10, -4 }, { -31864, 10, -4 }, { 4939, 10, -4 }, { 1344, 10, -4 }, { -6926, 10, -4 }, { -9843, 10, -4 }, { -16489, 10, -4 }, { 15916, 10, -4 }, { 20536, 10, -4 }, { -28968, 10, -4 }, { -15431, 10, -4 }, { 22048, 10, -4 }, { 313, 10, -2 }, { 32874, 10, -4 }, { -36486, 10, -4 }, { 3748, 10, -3 }, { -37272, 10, -4 }, { 33758, 10, -4 }, { -30054, 10, -4 }, { -1636, 10, -3 }, { -37038, 10, -4 }, { -965, 10, -3 }, { -30328, 10, -4 }, { -16634, 10, -4 }, { 2078, 10, -4 }, { 3481, 10, -4 }, { 12928, 10, -4 }, { 15732, 10, -4 }, { 2518, 10, -3 }, { 2658, 10, -3 }, { 9566, 10, -4 }, { -1639, 10, -4 }, { -3582, 10, -4 }, { -12435, 10, -4 }, { -61, 10, -2 }, { -11474, 10, -4 }, { -35933, 10, -4 }, { -26373, 10, -4 }, { -20002, 10, -4 }, { -7644, 10, -4 }, { 18664, 10, -4 }, { 3481, 10, -3 }, { 45933, 10, -4 }, { -28971, 10, -4 }, { 49443, 10, -4 }, { -24158, 10, -4 }, { -47969, 10, -4 }, { -36304, 10, -4 }, { 29441, 10, -4 }, { 28775, 10, -4 }, { 44495, 10, -4 }, { -10811, 10, -4 }, { -47706, 10, -4 }, { 974, 10, -4 }, { -35818, 10, -4 }, { -4859, 10, -4 }, { 11893, 10, -4 }, { 16816, 10, -4 }, { 33629, 10, -4 }, { 36118, 10, -4 } }, z { { -28809, 10, -4 }, { 9516, 10, -4 }, { 2315, 10, -3 }, { 3438, 10, -3 }, { -429, 10, -3 }, { -41092, 10, -4 }, { -2911, 10, -3 }, { 7661, 10, -4 }, { -19992, 10, -4 }, { -21952, 10, -4 }, { 1498, 10, -4 }, { 16326, 10, -4 }, { -7985, 10, -4 }, { 18644, 10, -4 }, { -4041, 10, -4 }, { 411, 10, -4 }, { 13196, 10, -4 }, { -12771, 10, -4 }, { 32803, 10, -4 }, { -1071, 10, -3 }, { 15395, 10, -4 }, { -8721, 10, -4 }, { -12292, 10, -4 }, { 4239, 10, -4 }, { -23751, 10, -4 }, { -18166, 10, -4 }, { -15408, 10, -4 }, { -1715, 10, -3 }, { -5913, 10, -4 }, { -9402, 10, -4 }, { 1837, 10, -4 }, { 91, 10, -4 }, { 13176, 10, -4 }, { 19346, 10, -4 }, { 12565, 10, -4 }, { 24906, 10, -4 }, { 18123, 10, -4 }, { 24293, 10, -4 }, { 231, 10, -4 }, { 20638, 10, -4 }, { -18346, 10, -4 }, { -7508, 10, -4 }, { 17355, 10, -4 }, { -4973, 10, -4 }, { -9544, 10, -4 }, { -23215, 10, -4 }, { 34488, 10, -4 }, { 40299, 10, -4 }, { -20701, 10, -4 }, { 25412, 10, -4 }, { 5692, 10, -4 }, { 43441, 10, -4 }, { -18533, 10, -4 }, { -27961, 10, -4 }, { -21378, 10, -4 }, { -34355, 10, -4 }, { -23014, 10, -4 }, { -8609, 10, -4 }, { -16821, 10, -4 }, { -2457, 10, -3 }, { -4435, 10, -4 }, { -11141, 10, -4 }, { 9223, 10, -4 }, { 20153, 10, -4 }, { 7767, 10, -4 }, { 29739, 10, -4 }, { 17644, 10, -4 }, { 28622, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341D97E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1122954, 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 { 76449, 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 { "11513181 2 17632866316987323087", "12156800 1 14035096857436901126", "12786520 15 18188782625689795313", "13617811 41 17772734204084576571", "13965767 371 18341036472165397218", "15001296 14 18126848437430959667", "150020 26 17908741399731799065", "16067690 210 16904700727130437453", "17921350 177 17901657172967278050", "19319366 153 17398092237493865851", "20764821 26 17764576630083797878", "21133410 90 16836230710858633133", "21792965 11 17405697564536077485", "25265897 201 16197925457739951317", "3493558 16 18059300838596211083", "46939830 39 17767160564319801542", "50150288 127 15518181431693201109", "550186 83 18044667399106907042", "86090 222 17254258035005826053" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73482, 10, -2 }, { 864, 10, -2 }, { 688, 10, -2 }, { 375, 10, -2 }, { 631, 10, -2 }, { 17, 10, -1 }, { -64, 10, -2 }, { -85, 10, -2 }, { 58, 10, -1 }, { 34, 10, -2 }, { -402, 10, -2 }, { -51, 10, -2 }, { -216, 10, -2 }, { -23, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1578852, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4073, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 117, 89, 17, 134, 90, 19, 113, 85, 45, 131, 66, 144, 94, 137, 118, 25, 104, 91, 126, 139, 80, 47, 13, 59, 133, 16, 92, 142, 55, 129, 143, 135, 123, 3, 110, 127, 38, 57, 93, 88, 98, 43, 33, 44, 39, 145, 87, 4, 42, 102, 106, 105, 136, 82, 21, 61, 77, 140, 32, 138, 111, 69, 73, 130, 112, 95, 53, 121, 132, 119, 101, 46, 108, 34, 49, 107, 7, 36, 125, 99, 100, 18, 68, 103, 128, 54, 37, 2, 65, 84, 70, 79, 48, 74, 35, 58, 50, 78, 31, 9, 11, 120, 76, 10, 86, 28, 24, 30, 122, 40, 109, 116, 114, 56, 12, 72, 96, 115, 26, 97, 83, 67, 62, 6, 81, 71, 29, 141, 20, 75, 22, 64, 15, 124, 51, 23, 63, 60, 5, 14, 52, 41, 27, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 1.33", "10 -0.73", "11 0.14", "12 0.28", "14 0.28", "15 0.28", "16 -0.14", "17 0.08", "18 0.06", "19 0.28", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.2", "23 0.57", "24 -0.15", "25 0.44", "26 0.11", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.08", "33 0.08", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.68", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.4", "53 0.42", "54 0.37", "6 -0.65", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.65", "8 -0.17", "9 -0.76" } }, { 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 { 11, 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 { "15", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 3 11 12 16 17 rings", "6 16 17 20 21 22 24 rings", "6 2 11 12 13 14 15 rings", "6 27 28 29 30 31 32 rings", "6 33 34 35 36 37 38 rings" } } }, count { heavy-atom 38, 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 } } }