PC-Compounds ::= { { id { id cid 60185655 }, 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, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, element { s, o, o, o, n, n, 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 41, 42, 43, 43, 44, 44, 44, 45, 45, 45 }, aid2 { 2, 5, 19, 24, 75, 25, 10, 13, 16, 17, 22, 12, 25, 59, 20, 23, 43, 44, 45, 11, 18, 46, 14, 20, 15, 16, 47, 14, 48, 49, 21, 17, 50, 51, 52, 53, 54, 55, 24, 56, 57, 26, 27, 28, 29, 23, 58, 30, 60, 61, 25, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 31, 32, 33, 34, 35, 73, 36, 74, 37, 76, 38, 77, 39, 41, 39, 78, 40, 79, 40, 80, 81, 82, 42, 43, 83, 84, 85, 86, 87, 88, 89, 90 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 5, bottom 19, below -1, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 11, bottom 18, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 7, top 16, bottom 15, below 47, 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, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, conformers { { x { { -5454, 10, -3 }, { -49733, 10, -4 }, { -4561, 10, -3 }, { 3961, 10, -4 }, { -46586, 10, -4 }, { 47027, 10, -4 }, { 17232, 10, -4 }, { -2918, 10, -4 }, { 30855, 10, -4 }, { -37404, 10, -4 }, { -2512, 10, -3 }, { 29002, 10, -4 }, { -41406, 10, -4 }, { -27439, 10, -4 }, { 37352, 10, -4 }, { 38377, 10, -4 }, { 50343, 10, -4 }, { -34857, 10, -4 }, { -7011, 10, -3 }, { -12848, 10, -4 }, { -17668, 10, -4 }, { 58852, 10, -4 }, { -5583, 10, -4 }, { -45651, 10, -4 }, { 5306, 10, -4 }, { -70471, 10, -4 }, { -81656, 10, -4 }, { -70891, 10, -4 }, { -9559, 10, -4 }, { 55885, 10, -4 }, { 937, 10, -4 }, { -16884, 10, -4 }, { 45872, 10, -4 }, { 6315, 10, -3 }, { 4109, 10, -4 }, { -13714, 10, -4 }, { 43124, 10, -4 }, { 60402, 10, -4 }, { -3216, 10, -4 }, { 50387, 10, -4 }, { 14863, 10, -4 }, { 23898, 10, -4 }, { 34948, 10, -4 }, { 41933, 10, -4 }, { 26048, 10, -4 }, { -41922, 10, -4 }, { 25811, 10, -4 }, { -40992, 10, -4 }, { -47109, 10, -4 }, { 32247, 10, -4 }, { 39496, 10, -4 }, { 44132, 10, -4 }, { 33042, 10, -4 }, { 53631, 10, -4 }, { 58225, 10, -4 }, { -33143, 10, -4 }, { -25536, 10, -4 }, { -19537, 10, -4 }, { 1784, 10, -3 }, { 634, 10, -2 }, { 6645, 10, -3 }, { -43419, 10, -4 }, { -55724, 10, -4 }, { -8001, 10, -3 }, { -62642, 10, -4 }, { -69721, 10, -4 }, { -91349, 10, -4 }, { -81558, 10, -4 }, { -81101, 10, -4 }, { -81282, 10, -4 }, { -6856, 10, -3 }, { -65273, 10, -4 }, { 6652, 10, -4 }, { -25037, 10, -4 }, { -5237, 10, -3 }, { 40141, 10, -4 }, { 70986, 10, -4 }, { -19408, 10, -4 }, { 35357, 10, -4 }, { 66061, 10, -4 }, { -864, 10, -4 }, { 48253, 10, -4 }, { 38046, 10, -4 }, { 43568, 10, -4 }, { 38689, 10, -4 }, { 50471, 10, -4 }, { 45357, 10, -4 }, { 33476, 10, -4 }, { 2369, 10, -3 }, { 1671, 10, -3 } }, y { { 2777, 10, -4 }, { 9825, 10, -4 }, { -28905, 10, -4 }, { 45894, 10, -4 }, { 7253, 10, -4 }, { 25094, 10, -4 }, { 28658, 10, -4 }, { 11564, 10, -4 }, { -64346, 10, -4 }, { -2037, 10, -4 }, { 6106, 10, -4 }, { 36633, 10, -4 }, { 21017, 10, -4 }, { 19417, 10, -4 }, { 30847, 10, -4 }, { 36582, 10, -4 }, { 26132, 10, -4 }, { -14323, 10, -4 }, { 10429, 10, -4 }, { 2563, 10, -4 }, { 28989, 10, -4 }, { 2483, 10, -3 }, { 24487, 10, -4 }, { -24811, 10, -4 }, { 33858, 10, -4 }, { 24942, 10, -4 }, { 2458, 10, -4 }, { 9935, 10, -4 }, { -10814, 10, -4 }, { 19051, 10, -4 }, { -17706, 10, -4 }, { -16859, 10, -4 }, { 9449, 10, -4 }, { 23298, 10, -4 }, { -30643, 10, -4 }, { -29796, 10, -4 }, { 4095, 10, -4 }, { 17945, 10, -4 }, { -36688, 10, -4 }, { 8345, 10, -4 }, { -37712, 10, -4 }, { -43665, 10, -4 }, { -50887, 10, -4 }, { -71508, 10, -4 }, { -71772, 10, -4 }, { -4629, 10, -4 }, { 46854, 10, -4 }, { 26412, 10, -4 }, { 26849, 10, -4 }, { 22576, 10, -4 }, { 3853, 10, -3 }, { 45932, 10, -4 }, { 35594, 10, -4 }, { 16545, 10, -4 }, { 33562, 10, -4 }, { -12003, 10, -4 }, { -19189, 10, -4 }, { 39364, 10, -4 }, { 18629, 10, -4 }, { 34785, 10, -4 }, { 18265, 10, -4 }, { -33571, 10, -4 }, { -21424, 10, -4 }, { 29595, 10, -4 }, { 31243, 10, -4 }, { 25608, 10, -4 }, { 6748, 10, -4 }, { -7978, 10, -4 }, { 2379, 10, -4 }, { 11895, 10, -4 }, { 51, 10, -4 }, { 17639, 10, -4 }, { -13028, 10, -4 }, { -11636, 10, -4 }, { -35833, 10, -4 }, { 5773, 10, -4 }, { 30759, 10, -4 }, { -34495, 10, -4 }, { -3413, 10, -4 }, { 21247, 10, -4 }, { -46765, 10, -4 }, { 4169, 10, -4 }, { -45312, 10, -4 }, { -51111, 10, -4 }, { -81421, 10, -4 }, { -7277, 10, -3 }, { -66152, 10, -4 }, { -72119, 10, -4 }, { -82109, 10, -4 }, { -67667, 10, -4 } }, z { { 18572, 10, -4 }, { 3089, 10, -3 }, { -9179, 10, -4 }, { -8064, 10, -4 }, { 463, 10, -3 }, { -9369, 10, -4 }, { -16094, 10, -4 }, { -12052, 10, -4 }, { 9077, 10, -4 }, { -2427, 10, -4 }, { -5083, 10, -4 }, { -18599, 10, -4 }, { 3163, 10, -4 }, { -1846, 10, -4 }, { -30044, 10, -4 }, { -6575, 10, -4 }, { -23575, 10, -4 }, { 6319, 10, -4 }, { 13424, 10, -4 }, { -10182, 10, -4 }, { -3623, 10, -4 }, { -891, 10, -4 }, { -8729, 10, -4 }, { 4427, 10, -4 }, { -10919, 10, -4 }, { 18305, 10, -4 }, { 19567, 10, -4 }, { -1867, 10, -4 }, { -14459, 10, -4 }, { 12692, 10, -4 }, { -8386, 10, -4 }, { -24678, 10, -4 }, { 1415, 10, -3 }, { 23816, 10, -4 }, { -12528, 10, -4 }, { -28818, 10, -4 }, { 26734, 10, -4 }, { 36401, 10, -4 }, { -22745, 10, -4 }, { 3786, 10, -3 }, { -6317, 10, -4 }, { -1095, 10, -4 }, { 5274, 10, -4 }, { 15432, 10, -4 }, { -2591, 10, -4 }, { -1207, 10, -3 }, { -20927, 10, -4 }, { 12686, 10, -4 }, { -4114, 10, -4 }, { -35112, 10, -4 }, { -37559, 10, -4 }, { -64, 10, -2 }, { 2938, 10, -4 }, { -2771, 10, -3 }, { -25355, 10, -4 }, { 16897, 10, -4 }, { 3346, 10, -4 }, { -1135, 10, -4 }, { -17637, 10, -4 }, { -34, 10, -4 }, { -5348, 10, -4 }, { 10606, 10, -4 }, { 6881, 10, -4 }, { 15526, 10, -4 }, { 14054, 10, -4 }, { 29221, 10, -4 }, { 16786, 10, -4 }, { 16204, 10, -4 }, { 30518, 10, -4 }, { -4886, 10, -4 }, { -6022, 10, -4 }, { -7168, 10, -4 }, { -383, 10, -4 }, { -29625, 10, -4 }, { -10103, 10, -4 }, { 5683, 10, -4 }, { 22806, 10, -4 }, { -36783, 10, -4 }, { 27866, 10, -4 }, { 45062, 10, -4 }, { -26086, 10, -4 }, { 47656, 10, -4 }, { 14199, 10, -4 }, { -1519, 10, -4 }, { 18788, 10, -4 }, { 8674, 10, -4 }, { 24357, 10, -4 }, { -10649, 10, -4 }, { 215, 10, -4 }, { -6569, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03965C3700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1443205, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66052, 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 { "10010297 198 18409171008452410087", "12218070 45 17905006552707496408", "12655387 17 17024863759144882453", "131258 38 15741350462156121079", "13383668 1 17750237088436790403", "16090146 7 18051104163398604262", "16096371 109 18410575071852342176", "20554085 129 17846788412237929417", "21033648 29 17703796971815677001", "21133410 221 17113495284470001074", "21987483 16 18412260615659361963", "22956985 138 18117570521860612444", "3383291 50 17976828901894457894", "4394409 98 17758350362730771318", "4461854 278 18334570275064538970", "6679774 75 18264210381822740312" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 88742, 10, -2 }, { 1753, 10, -2 }, { 943, 10, -2 }, { 337, 10, -2 }, { 1583, 10, -2 }, { 2148, 10, -2 }, { 159, 10, -2 }, { -1185, 10, -2 }, { 1647, 10, -2 }, { -1701, 10, -2 }, { -138, 10, -2 }, { -391, 10, -2 }, { -156, 10, -2 }, { -33, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1881463, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4994, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 93, 170, 38, 151, 61, 169, 53, 133, 18, 140, 164, 6, 125, 65, 143, 74, 175, 34, 95, 127, 144, 103, 66, 147, 162, 67, 142, 62, 129, 40, 174, 12, 149, 82, 20, 45, 68, 159, 132, 9, 154, 89, 168, 32, 124, 84, 25, 69, 130, 116, 48, 88, 72, 91, 160, 5, 118, 51, 76, 128, 96, 101, 2, 113, 92, 35, 150, 115, 171, 114, 39, 10, 176, 73, 81, 165, 102, 8, 152, 24, 70, 11, 19, 104, 41, 156, 63, 135, 138, 153, 167, 17, 121, 52, 108, 94, 173, 111, 146, 37, 126, 110, 123, 21, 158, 28, 4, 59, 106, 90, 179, 163, 157, 50, 47, 23, 71, 60, 109, 155, 80, 7, 178, 119, 105, 64, 44, 100, 26, 57, 137, 49, 99, 86, 22, 15, 134, 83, 107, 55, 54, 166, 27, 122, 98, 148, 77, 145, 3, 16, 56, 29, 112, 180, 139, 120, 13, 75, 78, 131, 117, 97, 141, 87, 42, 85, 31, 14, 58, 33, 172, 36, 161, 136, 177, 30, 43, 46, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "51", "1 0.37", "10 0.41", "11 -0.14", "12 0.3", "13 0.41", "14 -0.14", "16 0.27", "17 0.27", "19 0.19", "2 -0.5", "20 0.31", "21 -0.15", "22 0.41", "23 0.4", "24 0.28", "25 0.54", "3 -0.68", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.07", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.07", "42 -0.2", "43 0.47", "44 0.27", "45 0.27", "5 -0.6", "58 0.15", "59 0.37", "6 -0.81", "7 -0.73", "73 0.15", "74 0.15", "75 0.4", "76 0.15", "77 0.15", "78 0.15", "79 0.15", "8 -0.62", "80 0.15", "81 0.15", "82 0.15", "9 -0.81" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 126, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "1 9 cation", "4 19 26 27 28 hydrophobe", "5 5 10 11 13 14 rings", "5 6 12 15 16 17 rings", "6 29 31 32 35 36 39 rings", "6 30 33 34 37 38 40 rings", "6 8 11 14 20 21 23 rings" } } }, count { heavy-atom 45, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }