PC-Compounds ::= { { id { id cid 9852833 }, 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, 75, 76, 77, 78 }, element { cl, s, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 37, 39, 39, 39, 41, 41, 41, 42, 42, 42 }, aid2 { 38, 19, 21, 26, 41, 28, 35, 42, 40, 75, 40, 20, 21, 21, 28, 58, 23, 24, 31, 12, 13, 17, 43, 14, 44, 45, 15, 46, 47, 16, 48, 49, 16, 50, 51, 52, 53, 18, 54, 55, 19, 56, 57, 20, 22, 26, 27, 25, 30, 28, 29, 29, 32, 36, 35, 59, 60, 34, 37, 40, 61, 62, 33, 63, 34, 39, 64, 38, 38, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 76, 77, 78 }, order { single, single, single, single, single, double, single, single, single, single, double, single, 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, double, single, single, double, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 75, 76, 77, 78 }, conformers { { x { { -5923, 10, -3 }, { -7642, 10, -4 }, { -27408, 10, -4 }, { 22464, 10, -4 }, { -48472, 10, -4 }, { 47606, 10, -4 }, { 52634, 10, -4 }, { -5132, 10, -4 }, { 15176, 10, -4 }, { 48461, 10, -4 }, { -54445, 10, -4 }, { -64626, 10, -4 }, { -59582, 10, -4 }, { -78383, 10, -4 }, { -7335, 10, -3 }, { -83419, 10, -4 }, { -40918, 10, -4 }, { -351, 10, -2 }, { -21653, 10, -4 }, { -18615, 10, -4 }, { 1602, 10, -4 }, { -28404, 10, -4 }, { 60187, 10, -4 }, { 38848, 10, -4 }, { 57466, 10, -4 }, { -32534, 10, -4 }, { -33831, 10, -4 }, { 24975, 10, -4 }, { 43712, 10, -4 }, { 72865, 10, -4 }, { 4674, 10, -3 }, { 67895, 10, -4 }, { 80628, 10, -4 }, { 83051, 10, -4 }, { -43353, 10, -4 }, { -42057, 10, -4 }, { 76083, 10, -4 }, { -47468, 10, -4 }, { 91724, 10, -4 }, { 49384, 10, -4 }, { -15723, 10, -4 }, { -60159, 10, -4 }, { -53145, 10, -4 }, { -61538, 10, -4 }, { -6548, 10, -3 }, { -60161, 10, -4 }, { -52538, 10, -4 }, { -77854, 10, -4 }, { -85528, 10, -4 }, { -72523, 10, -4 }, { -76964, 10, -4 }, { -92972, 10, -4 }, { -85323, 10, -4 }, { -33975, 10, -4 }, { -41944, 10, -4 }, { -4165, 10, -3 }, { -34228, 10, -4 }, { 18187, 10, -4 }, { -30672, 10, -4 }, { 38399, 10, -4 }, { 36489, 10, -4 }, { 5288, 10, -3 }, { 66, 10, -1 }, { 93045, 10, -4 }, { -4522, 10, -3 }, { 71548, 10, -4 }, { 73279, 10, -4 }, { 86898, 10, -4 }, { 90063, 10, -4 }, { 101292, 10, -4 }, { 92512, 10, -4 }, { -12062, 10, -4 }, { -18175, 10, -4 }, { -7816, 10, -4 }, { 49256, 10, -4 }, { -683, 10, -2 }, { -57941, 10, -4 }, { -63352, 10, -4 } }, y { { -44851, 10, -4 }, { 21155, 10, -4 }, { -16164, 10, -4 }, { -13175, 10, -4 }, { -28138, 10, -4 }, { -37538, 10, -4 }, { -27589, 10, -4 }, { -4263, 10, -4 }, { 8692, 10, -4 }, { -2263, 10, -4 }, { 29491, 10, -4 }, { 19765, 10, -4 }, { 35134, 10, -4 }, { 26216, 10, -4 }, { 41559, 10, -4 }, { 31889, 10, -4 }, { 22653, 10, -4 }, { 18107, 10, -4 }, { 11535, 10, -4 }, { -1542, 10, -4 }, { 6956, 10, -4 }, { -12002, 10, -4 }, { 4774, 10, -4 }, { 3679, 10, -4 }, { 15405, 10, -4 }, { -19017, 10, -4 }, { -15154, 10, -4 }, { -1258, 10, -4 }, { 14498, 10, -4 }, { 2564, 10, -4 }, { -1411, 10, -3 }, { 24275, 10, -4 }, { 22189, 10, -4 }, { 11496, 10, -4 }, { -25284, 10, -4 }, { -29147, 10, -4 }, { -8717, 10, -4 }, { -32281, 10, -4 }, { 31544, 10, -4 }, { -26776, 10, -4 }, { -23309, 10, -4 }, { -20999, 10, -4 }, { 37917, 10, -4 }, { 16472, 10, -4 }, { 10787, 10, -4 }, { 27117, 10, -4 }, { 42589, 10, -4 }, { 34252, 10, -4 }, { 1882, 10, -3 }, { 50483, 10, -4 }, { 44907, 10, -4 }, { 37019, 10, -4 }, { 23663, 10, -4 }, { 2964, 10, -3 }, { 14116, 10, -4 }, { 109, 10, -2 }, { 26659, 10, -4 }, { 1834, 10, -3 }, { -9771, 10, -4 }, { 21179, 10, -4 }, { -14256, 10, -4 }, { -1348, 10, -3 }, { 32626, 10, -4 }, { 10139, 10, -4 }, { -34549, 10, -4 }, { -7132, 10, -4 }, { -18381, 10, -4 }, { -9357, 10, -4 }, { 36236, 10, -4 }, { 26244, 10, -4 }, { 39413, 10, -4 }, { -18972, 10, -4 }, { -3383, 10, -3 }, { -22558, 10, -4 }, { -45973, 10, -4 }, { -22474, 10, -4 }, { -10321, 10, -4 }, { -24795, 10, -4 } }, z { { -792, 10, -4 }, { -7811, 10, -4 }, { -27802, 10, -4 }, { -7, 10, -2 }, { 21757, 10, -4 }, { 14166, 10, -4 }, { -5671, 10, -4 }, { -3827, 10, -4 }, { -4479, 10, -4 }, { 5586, 10, -4 }, { 2377, 10, -4 }, { -3727, 10, -4 }, { 15692, 10, -4 }, { -5233, 10, -4 }, { 14155, 10, -4 }, { 8003, 10, -4 }, { 4277, 10, -4 }, { -9097, 10, -4 }, { -7262, 10, -4 }, { -5091, 10, -4 }, { -509, 10, -3 }, { -4146, 10, -4 }, { 4004, 10, -4 }, { -1714, 10, -4 }, { -4635, 10, -4 }, { -1549, 10, -3 }, { 8323, 10, -4 }, { -2343, 10, -4 }, { -817, 10, -3 }, { 95, 10, -2 }, { 13748, 10, -4 }, { -7968, 10, -4 }, { -2545, 10, -4 }, { 6055, 10, -4 }, { 9448, 10, -4 }, { -14367, 10, -4 }, { 18749, 10, -4 }, { -1897, 10, -4 }, { -6028, 10, -4 }, { 6079, 10, -4 }, { -31755, 10, -4 }, { 2572, 10, -3 }, { -4558, 10, -4 }, { -13692, 10, -4 }, { 2528, 10, -4 }, { 23166, 10, -4 }, { 1957, 10, -3 }, { -12681, 10, -4 }, { -9019, 10, -4 }, { 7831, 10, -4 }, { 23943, 10, -4 }, { 6423, 10, -4 }, { 15006, 10, -4 }, { 9121, 10, -4 }, { 11091, 10, -4 }, { -14081, 10, -4 }, { -15921, 10, -4 }, { -554, 10, -3 }, { 17238, 10, -4 }, { -14813, 10, -4 }, { 17568, 10, -4 }, { 22681, 10, -4 }, { -14658, 10, -4 }, { 1015, 10, -3 }, { -23261, 10, -4 }, { 28574, 10, -4 }, { 14523, 10, -4 }, { 20479, 10, -4 }, { -15785, 10, -4 }, { -662, 10, -3 }, { 1538, 10, -4 }, { -41101, 10, -4 }, { -33518, 10, -4 }, { -24233, 10, -4 }, { 9439, 10, -4 }, { 18557, 10, -4 }, { 26687, 10, -4 }, { 35465, 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 "009657A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1111441, 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 { 66126, 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 { "10462385 53 15502370140937397641", "11007060 377 18041268873923358677", "13540713 5 18115601490178617981", "14118638 360 18410006676328873374", "14294032 229 18059012908199356366", "14394314 77 18335420192836868724", "15064986 266 18260835921193524570", "15131766 46 15432892065723931285", "19301679 30 18338245963643017903", "19315958 150 18336267834116600265", "4073 2 18333169479464422482", "44802255 64 17561083631500943223", "4938544 92 18343025506164756057", "5104073 3 18334010580037042122", "6086070 43 17203033158303741121", "6691757 9 18343869905694830169", "6698420 124 18126858097208508401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82577, 10, -2 }, { 2822, 10, -2 }, { 561, 10, -2 }, { 189, 10, -2 }, { 3096, 10, -2 }, { 111, 10, -2 }, { 26, 10, -2 }, { -1942, 10, -2 }, { -886, 10, -2 }, { -1116, 10, -2 }, { -93, 10, -2 }, { -196, 10, -2 }, { 142, 10, -2 }, { -358, 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 { 1764821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 465, 10, 0 } } } } }, 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 { 1, 37, 61, 95, 97, 87, 52, 66, 23, 72, 92, 53, 98, 30, 99, 44, 86, 42, 11, 104, 100, 50, 90, 96, 26, 39, 106, 62, 38, 70, 76, 71, 80, 55, 64, 54, 43, 47, 78, 83, 20, 33, 10, 32, 77, 68, 74, 31, 6, 107, 93, 13, 102, 60, 34, 59, 29, 16, 22, 46, 88, 85, 69, 81, 24, 105, 51, 21, 101, 79, 67, 17, 63, 91, 35, 19, 14, 48, 57, 56, 94, 36, 82, 40, 27, 45, 84, 49, 58, 12, 65, 41, 25, 18, 73, 2, 15, 28, 9, 4, 75, 103, 89, 7, 3, 5, 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 { "41", "1 -0.18", "10 0.05", "18 0.18", "19 -0.14", "2 -0.08", "20 0.17", "21 0.44", "22 0.05", "23 -0.15", "24 -0.24", "26 0.08", "27 -0.15", "28 0.71", "29 -0.15", "3 -0.36", "30 -0.14", "31 0.32", "32 -0.15", "33 -0.14", "34 -0.15", "35 0.08", "36 -0.15", "37 0.14", "38 0.18", "39 0.14", "4 -0.57", "40 0.66", "41 0.28", "42 0.28", "5 -0.36", "58 0.37", "59 0.15", "6 -0.65", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.57", "75 0.5", "8 -0.57", "9 -0.49" } }, { 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 { 122, 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 { "13", "1 10 cation", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 6 7 40 anion", "5 10 23 24 25 29 rings", "5 2 8 19 20 21 rings", "6 11 12 13 14 15 16 rings", "6 22 26 27 35 36 38 rings", "6 23 25 30 32 33 34 rings" } } }, count { heavy-atom 42, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }