PC-Compounds ::= { { id { id cid 50922681 }, 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 }, element { o, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 11, 6, 7, 10, 8, 9, 11, 16, 17, 43, 17, 27, 8, 28, 29, 9, 30, 31, 32, 33, 34, 35, 12, 36, 37, 13, 18, 19, 17, 20, 15, 21, 22, 38, 16, 39, 40, 41, 42, 23, 44, 24, 45, 25, 46, 47, 48, 49, 50, 51, 52, 26, 53, 26, 54, 27, 55, 56, 57 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -26831, 10, -4 }, { 2041, 10, -3 }, { -6616, 10, -4 }, { -2968, 10, -3 }, { -40365, 10, -4 }, { 12399, 10, -4 }, { 11825, 10, -4 }, { 1635, 10, -4 }, { 929, 10, -4 }, { 3095, 10, -3 }, { -20529, 10, -4 }, { 42042, 10, -4 }, { -28509, 10, -4 }, { -13418, 10, -4 }, { -28741, 10, -4 }, { -33795, 10, -4 }, { -32987, 10, -4 }, { 52923, 10, -4 }, { 41438, 10, -4 }, { -31814, 10, -4 }, { -9066, 10, -4 }, { -6939, 10, -4 }, { 632, 10, -2 }, { 51714, 10, -4 }, { -3939, 10, -3 }, { 62596, 10, -4 }, { -43381, 10, -4 }, { 18801, 10, -4 }, { 7695, 10, -4 }, { 7138, 10, -4 }, { 17517, 10, -4 }, { -4556, 10, -4 }, { 6213, 10, -4 }, { 5399, 10, -4 }, { -5591, 10, -4 }, { 35454, 10, -4 }, { 27004, 10, -4 }, { -97, 10, -2 }, { -32498, 10, -4 }, { -33178, 10, -4 }, { -30328, 10, -4 }, { -44752, 10, -4 }, { -27533, 10, -4 }, { 53508, 10, -4 }, { 33124, 10, -4 }, { -28547, 10, -4 }, { -12245, 10, -4 }, { -13449, 10, -4 }, { 1825, 10, -4 }, { 3876, 10, -4 }, { -1102, 10, -3 }, { -835, 10, -3 }, { 71671, 10, -4 }, { 51264, 10, -4 }, { -42083, 10, -4 }, { 70602, 10, -4 }, { -49304, 10, -4 } }, y { { 13237, 10, -4 }, { 3899, 10, -4 }, { 13258, 10, -4 }, { -9275, 10, -4 }, { 4234, 10, -4 }, { 1572, 10, -4 }, { 3827, 10, -4 }, { 12313, 10, -4 }, { 14526, 10, -4 }, { -6167, 10, -4 }, { 13635, 10, -4 }, { -1617, 10, -4 }, { 14671, 10, -4 }, { -34504, 10, -4 }, { -33559, 10, -4 }, { -21316, 10, -4 }, { 3579, 10, -4 }, { 538, 10, -3 }, { -4401, 10, -4 }, { 27245, 10, -4 }, { -46652, 10, -4 }, { -35053, 10, -4 }, { 9594, 10, -4 }, { -187, 10, -4 }, { 28327, 10, -4 }, { 681, 10, -3 }, { 16624, 10, -4 }, { 1902, 10, -4 }, { -8347, 10, -4 }, { -601, 10, -3 }, { 6092, 10, -4 }, { 10164, 10, -4 }, { 22159, 10, -4 }, { 24545, 10, -4 }, { 13871, 10, -4 }, { -8127, 10, -4 }, { -15881, 10, -4 }, { -25578, 10, -4 }, { -42582, 10, -4 }, { -3354, 10, -3 }, { -21589, 10, -4 }, { -21786, 10, -4 }, { -9757, 10, -4 }, { 7635, 10, -4 }, { -9995, 10, -4 }, { 36261, 10, -4 }, { -55992, 10, -4 }, { -46295, 10, -4 }, { -46928, 10, -4 }, { -36593, 10, -4 }, { -43249, 10, -4 }, { -25695, 10, -4 }, { 15046, 10, -4 }, { -2389, 10, -4 }, { 38024, 10, -4 }, { 10083, 10, -4 }, { 16924, 10, -4 } }, z { { -24134, 10, -4 }, { -10828, 10, -4 }, { -12392, 10, -4 }, { 727, 10, -4 }, { 17017, 10, -4 }, { -22934, 10, -4 }, { 1105, 10, -4 }, { -24415, 10, -4 }, { 126, 10, -4 }, { -9633, 10, -4 }, { -13576, 10, -4 }, { -526, 10, -4 }, { -1287, 10, -4 }, { -191, 10, -3 }, { -453, 10, -4 }, { 7169, 10, -4 }, { 5707, 10, -4 }, { -5743, 10, -4 }, { 13127, 10, -4 }, { 3644, 10, -4 }, { -10115, 10, -4 }, { 11955, 10, -4 }, { 2694, 10, -4 }, { 21565, 10, -4 }, { 15254, 10, -4 }, { 16349, 10, -4 }, { 21508, 10, -4 }, { -31831, 10, -4 }, { -22591, 10, -4 }, { 2464, 10, -4 }, { 10158, 10, -4 }, { -33186, 10, -4 }, { -25975, 10, -4 }, { 146, 10, -4 }, { 8864, 10, -4 }, { -19466, 10, -4 }, { -6338, 10, -4 }, { -7088, 10, -4 }, { 4543, 10, -4 }, { -10499, 10, -4 }, { 17556, 10, -4 }, { 7481, 10, -4 }, { -9182, 10, -4 }, { -16358, 10, -4 }, { 17331, 10, -4 }, { -1469, 10, -4 }, { -5361, 10, -4 }, { -20143, 10, -4 }, { -11226, 10, -4 }, { 1109, 10, -3 }, { 17965, 10, -4 }, { 17445, 10, -4 }, { -1366, 10, -4 }, { 32191, 10, -4 }, { 19281, 10, -4 }, { 22918, 10, -4 }, { 30593, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030904B900000001" }, { 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 { 747715, 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 { 45671, 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 { "10483366 6 17897979505006384399", "11370993 144 18130792222515567134", "11445158 3 14996866397566415462", "11552529 35 18268702986582038214", "12422481 6 17823704053225730306", "12523318 42 18340766030664205976", "12633257 1 18411145756984003505", "12788726 201 18048620383848224439", "13004483 165 18051980509047789071", "14020679 6 18060423499522830321", "14068700 675 18196074767658341287", "14674994 50 18124575716942917615", "14840074 17 17749113274876601546", "14950920 106 18339353158682073360", "15183329 4 13686304582797300188", "15338160 23 18269835492539063184", "16120349 306 18261108534998862131", "16994733 274 16414356646873004697", "17349148 13 14707218665143107888", "18927931 339 16009032731210502504", "19377110 9 17749384936544299684", "20511986 3 17676753341037536896", "20554085 129 18198332975726963913", "20775530 9 17686907523951490167", "22393880 68 11674874524380956396", "3459 110 18268706293875836880", "3882209 13 17483103135554532575", "445580 42 17896043319846314266", "602551 16 18410577314347386382", "6431902 208 15719110241303035016", "653340 110 18342740753701393278", "7064713 232 18337116678488698786" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52985, 10, -2 }, { 1222, 10, -2 }, { 424, 10, -2 }, { 224, 10, -2 }, { 197, 10, -1 }, { 629, 10, -2 }, { 49, 10, -2 }, { -547, 10, -2 }, { -745, 10, -2 }, { -671, 10, -2 }, { -26, 10, -2 }, { 5, 10, -2 }, { -92, 10, -2 }, { -65, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1104066, 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 { 2996, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 115, 163, 116, 59, 29, 99, 158, 131, 95, 168, 171, 31, 111, 154, 157, 181, 77, 173, 134, 170, 147, 46, 71, 121, 13, 132, 142, 118, 180, 50, 54, 68, 104, 81, 114, 128, 150, 33, 80, 122, 42, 107, 167, 103, 119, 8, 85, 182, 73, 124, 179, 66, 39, 45, 84, 135, 155, 10, 123, 57, 93, 145, 126, 9, 140, 11, 177, 159, 7, 53, 136, 141, 22, 120, 106, 56, 139, 164, 97, 94, 98, 165, 113, 32, 183, 88, 83, 108, 144, 67, 70, 91, 101, 20, 79, 175, 69, 23, 62, 36, 153, 3, 160, 125, 76, 63, 87, 148, 86, 65, 27, 44, 55, 112, 60, 130, 17, 78, 51, 90, 129, 176, 96, 127, 92, 172, 24, 37, 178, 133, 38, 61, 21, 166, 138, 43, 64, 49, 19, 30, 146, 143, 102, 89, 28, 105, 35, 110, 152, 6, 58, 40, 174, 151, 162, 48, 34, 25, 74, 109, 52, 137, 47, 149, 117, 161, 15, 82, 100, 156, 18, 72, 169, 2, 16, 75, 41, 26, 4, 14, 12, 5 } } } } }, 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 { "32", "1 -0.57", "10 0.41", "11 0.54", "12 -0.14", "13 0.09", "16 0.37", "17 0.41", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "3 -0.66", "4 -0.87", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "5 -0.62", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.27", "7 0.27", "8 0.3", "9 0.3" } }, { 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 { 92, 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 { "9", "1 1 acceptor", "1 2 cation", "1 4 cation", "1 4 donor", "1 5 acceptor", "3 14 21 22 hydrophobe", "6 12 18 19 23 24 26 rings", "6 2 3 6 7 8 9 rings", "6 5 13 17 20 25 27 rings" } } }, count { heavy-atom 27, 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 4 } } }