PC-Compounds ::= { { id { id cid 24793491 }, 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, 69, 70, 71, 72, 73, 74 }, element { n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 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, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 10, 14, 48, 12, 13, 49, 17, 23, 61, 5, 6, 7, 32, 8, 33, 34, 9, 35, 36, 10, 37, 38, 11, 39, 40, 11, 41, 42, 12, 43, 44, 45, 46, 47, 16, 17, 50, 15, 51, 52, 18, 53, 54, 19, 55, 56, 57, 58, 20, 59, 60, 21, 22, 24, 25, 26, 62, 27, 63, 64, 65, 66, 29, 67, 30, 68, 28, 69, 28, 70, 71, 31, 72, 31, 73, 74 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 12, bottom 7, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 17, bottom 16, below 50, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 10222, 10, -4 }, { -19244, 10, -4 }, { -15602, 10, -4 }, { -11276, 10, -4 }, { -12967, 10, -4 }, { -21019, 10, -4 }, { -1321, 10, -3 }, { -11606, 10, -4 }, { -19645, 10, -4 }, { -3738, 10, -4 }, { -21245, 10, -4 }, { -5631, 10, -4 }, { -20834, 10, -4 }, { 18953, 10, -4 }, { 33483, 10, -4 }, { -35781, 10, -4 }, { -14488, 10, -4 }, { 42867, 10, -4 }, { -42487, 10, -4 }, { 57203, 10, -4 }, { -48517, 10, -4 }, { -42643, 10, -4 }, { -10009, 10, -4 }, { 62288, 10, -4 }, { 65385, 10, -4 }, { -54705, 10, -4 }, { -48831, 10, -4 }, { -54861, 10, -4 }, { 75555, 10, -4 }, { 78651, 10, -4 }, { 83735, 10, -4 }, { -11, 10, -2 }, { -22756, 10, -4 }, { -5395, 10, -4 }, { -19209, 10, -4 }, { -31343, 10, -4 }, { -11935, 10, -4 }, { -2358, 10, -3 }, { -13491, 10, -4 }, { -1308, 10, -4 }, { -9814, 10, -4 }, { -27157, 10, -4 }, { -5704, 10, -4 }, { -19538, 10, -4 }, { -31553, 10, -4 }, { 1807, 10, -4 }, { -4079, 10, -4 }, { 13046, 10, -4 }, { -21445, 10, -4 }, { -15783, 10, -4 }, { 18441, 10, -4 }, { 16159, 10, -4 }, { 34478, 10, -4 }, { 36417, 10, -4 }, { -41233, 10, -4 }, { -37016, 10, -4 }, { -19524, 10, -4 }, { -3887, 10, -4 }, { 39836, 10, -4 }, { 42061, 10, -4 }, { -10671, 10, -4 }, { -48505, 10, -4 }, { -37945, 10, -4 }, { -15342, 10, -4 }, { 636, 10, -4 }, { -1103, 10, -3 }, { 56008, 10, -4 }, { 61533, 10, -4 }, { -5939, 10, -3 }, { -48928, 10, -4 }, { -59655, 10, -4 }, { 79512, 10, -4 }, { 85021, 10, -4 }, { 94063, 10, -4 } }, y { { 4288, 10, -4 }, { -18484, 10, -4 }, { -4682, 10, -3 }, { 24824, 10, -4 }, { 23639, 10, -4 }, { 3517, 10, -3 }, { 11241, 10, -4 }, { 37195, 10, -4 }, { 48707, 10, -4 }, { 135, 10, -4 }, { 47476, 10, -4 }, { -1345, 10, -3 }, { -25261, 10, -4 }, { -3487, 10, -4 }, { 863, 10, -4 }, { -26007, 10, -4 }, { -39227, 10, -4 }, { -7369, 10, -4 }, { -12504, 10, -4 }, { -2941, 10, -4 }, { -6825, 10, -4 }, { -5717, 10, -4 }, { -60164, 10, -4 }, { 7029, 10, -4 }, { -8808, 10, -4 }, { 5639, 10, -4 }, { 6748, 10, -4 }, { 12425, 10, -4 }, { 1113, 10, -3 }, { -4706, 10, -4 }, { 5263, 10, -4 }, { 28406, 10, -4 }, { 19342, 10, -4 }, { 17029, 10, -4 }, { 36418, 10, -4 }, { 31608, 10, -4 }, { 12448, 10, -4 }, { 8041, 10, -4 }, { 36071, 10, -4 }, { 40822, 10, -4 }, { 52999, 10, -4 }, { 55642, 10, -4 }, { -1261, 10, -4 }, { 57226, 10, -4 }, { 4455, 10, -3 }, { -20886, 10, -4 }, { -11918, 10, -4 }, { 334, 10, -3 }, { -24891, 10, -4 }, { -19752, 10, -4 }, { -14214, 10, -4 }, { -1981, 10, -4 }, { 11529, 10, -4 }, { -281, 10, -4 }, { -32138, 10, -4 }, { -31203, 10, -4 }, { -44771, 10, -4 }, { -3863, 10, -3 }, { -6534, 10, -4 }, { -18025, 10, -4 }, { -41912, 10, -4 }, { -1201, 10, -3 }, { -1002, 10, -3 }, { -65829, 10, -4 }, { -59804, 10, -4 }, { -65668, 10, -4 }, { 11689, 10, -4 }, { -1657, 10, -3 }, { 10066, 10, -4 }, { 12048, 10, -4 }, { 22141, 10, -4 }, { 18895, 10, -4 }, { -9268, 10, -4 }, { 8459, 10, -4 } }, z { { 10516, 10, -4 }, { 1421, 10, -3 }, { -9758, 10, -4 }, { 7008, 10, -4 }, { -8199, 10, -4 }, { 12799, 10, -4 }, { 13725, 10, -4 }, { -15095, 10, -4 }, { 5868, 10, -4 }, { 8818, 10, -4 }, { -9253, 10, -4 }, { 15759, 10, -4 }, { 1427, 10, -4 }, { 1885, 10, -4 }, { 373, 10, -3 }, { -2363, 10, -4 }, { 2663, 10, -4 }, { -5131, 10, -4 }, { -3407, 10, -4 }, { -3696, 10, -4 }, { 7816, 10, -4 }, { -15593, 10, -4 }, { -8182, 10, -4 }, { -12023, 10, -4 }, { 5959, 10, -4 }, { 6854, 10, -4 }, { -16554, 10, -4 }, { -5329, 10, -4 }, { -10696, 10, -4 }, { 7286, 10, -4 }, { -1043, 10, -4 }, { 9061, 10, -4 }, { -10574, 10, -4 }, { -12529, 10, -4 }, { 23542, 10, -4 }, { 11711, 10, -4 }, { 24571, 10, -4 }, { 12268, 10, -4 }, { -25832, 10, -4 }, { -1402, 10, -3 }, { 8163, 10, -4 }, { 9814, 10, -4 }, { -1865, 10, -4 }, { -13953, 10, -4 }, { -11601, 10, -4 }, { 12927, 10, -4 }, { 2653, 10, -3 }, { 20263, 10, -4 }, { 21831, 10, -4 }, { -6608, 10, -4 }, { 3936, 10, -4 }, { -8616, 10, -4 }, { 1319, 10, -4 }, { 14249, 10, -4 }, { 495, 10, -3 }, { -11953, 10, -4 }, { 10699, 10, -4 }, { 5306, 10, -4 }, { -15647, 10, -4 }, { -2624, 10, -4 }, { -17211, 10, -4 }, { 17366, 10, -4 }, { -24396, 10, -4 }, { -478, 10, -4 }, { -5647, 10, -4 }, { -17587, 10, -4 }, { -1957, 10, -3 }, { 12518, 10, -4 }, { 15594, 10, -4 }, { -26033, 10, -4 }, { -6073, 10, -4 }, { -17176, 10, -4 }, { 14807, 10, -4 }, { -7, 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 "017A519300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 461854, 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 { 45672, 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 { "10319688 45 18268711787265693186", "10454371 7 18409455769727734612", "10940486 97 18196092368059903623", "12788726 201 18334568023594353346", "13383668 90 17203608190369568245", "13761468 95 18042111094791528013", "13911987 19 18336533946622826735", "13947920 24 18114733837843497621", "14068700 675 18335420214047428484", "14251757 5 18408882962122417287", "14674994 50 17203040914925416670", "14930077 153 17895196636069242236", "15183329 4 17385712630556381274", "15276724 80 18410856542708281996", "15297060 5 18343022143205714641", "15328829 1 17531510007198127346", "15439362 3 17330269472973124164", "19311894 1 18266734864910838635", "19958102 18 18341336587458830878", "23559900 14 18271521022194253816", "504579 68 18041012748033624126", "563151 74 14635148971918609232", "6371009 1 18114185233619038180", "7226269 152 18334574637812398547" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62302, 10, -2 }, { 1796, 10, -2 }, { 654, 10, -2 }, { 147, 10, -2 }, { 4924, 10, -2 }, { 264, 10, -2 }, { 9, 10, -2 }, { -159, 10, -2 }, { 334, 10, -2 }, { -925, 10, -2 }, { 16, 10, -1 }, { -78, 10, -2 }, { -39, 10, -2 }, { -72, 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 { 1265006, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3575, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 23, 18, 49, 58, 107, 99, 113, 110, 133, 116, 55, 56, 81, 96, 130, 78, 83, 77, 129, 15, 20, 79, 98, 10, 75, 24, 57, 70, 38, 91, 93, 124, 127, 29, 34, 135, 101, 60, 108, 103, 26, 109, 40, 123, 88, 132, 62, 122, 35, 89, 119, 27, 5, 84, 52, 65, 9, 95, 117, 3, 42, 41, 64, 28, 31, 111, 51, 112, 53, 126, 85, 106, 120, 104, 118, 30, 17, 8, 67, 72, 131, 94, 80, 39, 73, 76, 45, 13, 115, 54, 32, 82, 16, 100, 48, 97, 114, 14, 33, 92, 128, 50, 102, 4, 37, 12, 90, 47, 7, 11, 46, 105, 86, 36, 25, 121, 1, 68, 22, 134, 87, 69, 59, 44, 125, 63, 66, 21, 74, 43, 6, 19, 71, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.9", "10 0.27", "12 0.27", "13 0.27", "14 0.27", "16 0.14", "17 0.27", "18 0.14", "19 -0.14", "2 -0.9", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.27", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.9", "30 -0.15", "31 -0.15", "48 0.36", "49 0.36", "61 0.36", "62 0.15", "63 0.15", "67 0.15", "68 0.15", "69 0.15", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15" } }, { 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 { 152, 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 { "9", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "6 19 21 22 26 27 28 rings", "6 20 24 25 29 30 31 rings", "6 4 5 6 8 9 11 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }