PC-Compounds ::= { { id { id cid 70679350 }, 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 }, element { cl, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 22, 18, 19, 8, 9, 14, 12, 15, 49, 13, 18, 20, 19, 21, 50, 10, 12, 31, 13, 16, 17, 11, 32, 33, 15, 19, 34, 35, 36, 37, 38, 18, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 22, 23, 24, 51, 52, 26, 27, 53, 25, 54, 55, 29, 30, 56, 28, 57, 28, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, double, 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 12, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 19, below 34, 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 }, conformers { { x { { 37302, 10, -4 }, { 26985, 10, -4 }, { -33654, 10, -4 }, { 9346, 10, -4 }, { -22841, 10, -4 }, { 35884, 10, -4 }, { -4935, 10, -3 }, { -4724, 10, -4 }, { 19068, 10, -4 }, { -13647, 10, -4 }, { -28403, 10, -4 }, { -8707, 10, -4 }, { 32972, 10, -4 }, { 12805, 10, -4 }, { -31542, 10, -4 }, { 20666, 10, -4 }, { 14797, 10, -4 }, { 25853, 10, -4 }, { -37188, 10, -4 }, { 48959, 10, -4 }, { -59693, 10, -4 }, { 50725, 10, -4 }, { 60028, 10, -4 }, { -69326, 10, -4 }, { -76679, 10, -4 }, { 6356, 10, -3 }, { 72864, 10, -4 }, { 74631, 10, -4 }, { -84971, 10, -4 }, { -85719, 10, -4 }, { -656, 10, -3 }, { -11379, 10, -4 }, { -11664, 10, -4 }, { -30447, 10, -4 }, { -3053, 10, -4 }, { -7496, 10, -4 }, { 33282, 10, -4 }, { 40913, 10, -4 }, { 14232, 10, -4 }, { 5492, 10, -4 }, { -41951, 10, -4 }, { -30653, 10, -4 }, { 24028, 10, -4 }, { 28047, 10, -4 }, { 11234, 10, -4 }, { 22286, 10, -4 }, { 14521, 10, -4 }, { 5322, 10, -4 }, { -25185, 10, -4 }, { -51324, 10, -4 }, { -64892, 10, -4 }, { -54943, 10, -4 }, { 58839, 10, -4 }, { -76669, 10, -4 }, { -63723, 10, -4 }, { -69294, 10, -4 }, { 6511, 10, -3 }, { 81483, 10, -4 }, { 84626, 10, -4 }, { -91843, 10, -4 }, { -78624, 10, -4 }, { -90956, 10, -4 }, { -93517, 10, -4 }, { -79893, 10, -4 }, { -90599, 10, -4 } }, y { { 24826, 10, -4 }, { 13468, 10, -4 }, { 1911, 10, -3 }, { -7762, 10, -4 }, { -24337, 10, -4 }, { -2887, 10, -4 }, { 7054, 10, -4 }, { -11573, 10, -4 }, { -16884, 10, -4 }, { 875, 10, -4 }, { -3177, 10, -4 }, { -20567, 10, -4 }, { -16213, 10, -4 }, { -4498, 10, -4 }, { -12571, 10, -4 }, { -11969, 10, -4 }, { -31721, 10, -4 }, { 3256, 10, -4 }, { 8945, 10, -4 }, { 2838, 10, -4 }, { 17139, 10, -4 }, { 15422, 10, -4 }, { -4488, 10, -4 }, { 16134, 10, -4 }, { 2643, 10, -4 }, { 20682, 10, -4 }, { 771, 10, -4 }, { 13357, 10, -4 }, { 59, 10, -4 }, { 2071, 10, -4 }, { -1677, 10, -3 }, { 6731, 10, -4 }, { 7508, 10, -4 }, { -8409, 10, -4 }, { -29854, 10, -4 }, { -15717, 10, -4 }, { -2304, 10, -3 }, { -19277, 10, -4 }, { -13264, 10, -4 }, { 2167, 10, -4 }, { -15952, 10, -4 }, { -7298, 10, -4 }, { -1545, 10, -4 }, { -1799, 10, -3 }, { -12624, 10, -4 }, { -37565, 10, -4 }, { -36094, 10, -4 }, { -33601, 10, -4 }, { -30294, 10, -4 }, { -1853, 10, -4 }, { 16164, 10, -4 }, { 27016, 10, -4 }, { -14282, 10, -4 }, { 24252, 10, -4 }, { 17904, 10, -4 }, { -5409, 10, -4 }, { 30474, 10, -4 }, { -4925, 10, -4 }, { 17452, 10, -4 }, { 8341, 10, -4 }, { -141, 10, -3 }, { -9051, 10, -4 }, { 9749, 10, -4 }, { 3692, 10, -4 }, { -7698, 10, -4 } }, z { { -9107, 10, -4 }, { 1821, 10, -3 }, { 2835, 10, -4 }, { -2142, 10, -4 }, { 7661, 10, -4 }, { 3739, 10, -4 }, { -9422, 10, -4 }, { -3325, 10, -4 }, { -8588, 10, -4 }, { -3914, 10, -4 }, { -3928, 10, -4 }, { 8439, 10, -4 }, { -158, 10, -3 }, { 11639, 10, -4 }, { 775, 10, -3 }, { -23139, 10, -4 }, { -8864, 10, -4 }, { 11441, 10, -4 }, { -3084, 10, -4 }, { 2107, 10, -4 }, { -9854, 10, -4 }, { -3643, 10, -4 }, { 6392, 10, -4 }, { 195, 10, -3 }, { 3238, 10, -4 }, { -5107, 10, -4 }, { 4928, 10, -4 }, { -822, 10, -4 }, { -9372, 10, -4 }, { 15559, 10, -4 }, { -12807, 10, -4 }, { -12922, 10, -4 }, { 4591, 10, -4 }, { -13376, 10, -4 }, { 8879, 10, -4 }, { 1819, 10, -3 }, { 7019, 10, -4 }, { -8502, 10, -4 }, { 18081, 10, -4 }, { 16347, 10, -4 }, { 7067, 10, -4 }, { 1734, 10, -3 }, { -23517, 10, -4 }, { -28565, 10, -4 }, { -28684, 10, -4 }, { -14381, 10, -4 }, { 1158, 10, -4 }, { -13976, 10, -4 }, { 156, 10, -2 }, { -13888, 10, -4 }, { -19426, 10, -4 }, { -9762, 10, -4 }, { 10954, 10, -4 }, { 1178, 10, -4 }, { 11225, 10, -4 }, { 4222, 10, -4 }, { -9568, 10, -4 }, { 8277, 10, -4 }, { -1958, 10, -4 }, { -11411, 10, -4 }, { -1816, 10, -3 }, { -8246, 10, -4 }, { 15113, 10, -4 }, { 24688, 10, -4 }, { 16387, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04367B3600000001" }, { 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 { 870231, 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 { 5582, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17967817154406273129", "10165383 225 18342455950319492484", "106641 1 17385445432008355281", "11115154 58 14692578718752198034", "11724838 91 18187364346380084141", "12730499 353 18343302527055081087", "12925494 130 18263080088349547960", "14257110 125 18334011683806862985", "14294032 229 18200314458630731343", "15183329 4 15841555162790293345", "15840311 113 17894633660846826236", "17980427 23 17967813898531452262", "18335252 98 18341897399035418647", "18608769 82 18409450315240120163", "19611394 137 17823148963875078201", "20157964 124 18413107230447191174", "20715895 44 18411982464691042604", "21033648 29 18199454627973986576", "21033650 10 14836136424969321659", "21315764 119 13614522961418688245", "21792961 116 18202289078539931786", "22224240 67 15574432119820436016", "23576562 1 17701248364377039572", "24771293 8 18334579023670860237", "2838139 119 18410283722756452108", "335507 130 18130505323591053047", "3472631 163 18187364341589238071", "4093350 32 17489312936297566247", "4112364 45 17604155929845669804", "4258327 124 17968392245931936853", "46194498 28 17773320036810835967", "5283156 175 11959732685136750113", "59682541 35 18040725775440687337", "9962374 69 12107799535784166953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58759, 10, -2 }, { 2331, 10, -2 }, { 255, 10, -2 }, { 135, 10, -2 }, { 2974, 10, -2 }, { 61, 10, -2 }, { -13, 10, -2 }, { -1351, 10, -2 }, { 2, 10, 0 }, { -146, 10, -2 }, { -52, 10, -2 }, { 25, 10, -2 }, { 18, 10, -2 }, { 48, 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 { 1207656, 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 { 3377, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 44, 148, 141, 92, 166, 138, 165, 74, 93, 172, 137, 77, 176, 117, 157, 144, 42, 160, 177, 103, 48, 123, 127, 108, 95, 151, 156, 147, 66, 63, 129, 98, 64, 174, 67, 119, 52, 21, 89, 122, 88, 82, 163, 125, 46, 133, 171, 111, 23, 143, 101, 128, 76, 146, 96, 39, 83, 57, 175, 36, 170, 61, 132, 22, 78, 113, 118, 120, 80, 60, 54, 70, 152, 18, 109, 116, 154, 38, 131, 86, 155, 14, 169, 11, 149, 90, 94, 164, 159, 91, 173, 158, 25, 105, 150, 102, 19, 81, 47, 139, 87, 79, 130, 72, 161, 50, 59, 85, 84, 34, 126, 58, 106, 7, 71, 153, 104, 73, 69, 27, 140, 16, 115, 32, 142, 110, 31, 62, 8, 37, 45, 24, 68, 55, 26, 124, 100, 28, 40, 136, 135, 65, 75, 167, 30, 13, 107, 51, 56, 121, 5, 15, 162, 20, 53, 3, 99, 12, 6, 168, 17, 43, 41, 10, 112, 114, 9, 33, 49, 35, 134, 97, 145, 4, 29, 2 } } } } }, 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 { "29", "1 -0.18", "11 0.06", "12 0.27", "13 0.3", "14 0.33", "15 0.27", "18 0.57", "19 0.57", "2 -0.57", "20 0.12", "21 0.3", "22 0.18", "23 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "4 -0.81", "49 0.36", "5 -0.9", "50 0.37", "53 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.48", "7 -0.73", "8 0.27", "9 0.27" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 7 donor", "3 25 29 30 hydrophobe", "3 9 16 17 hydrophobe", "6 20 22 23 26 27 28 rings", "6 4 6 9 13 14 18 rings", "6 5 8 10 11 12 15 rings" } } }, count { heavy-atom 30, 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 4 } } }