PC-Compounds ::= { { id { id cid 71477924 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19 }, aid2 { 7, 12, 15, 20, 20, 5, 6, 21, 22, 7, 23, 24, 8, 25, 26, 10, 27, 9, 28, 29, 11, 30, 31, 32, 33, 34, 35, 36, 37, 13, 14, 15, 38, 17, 39, 16, 17, 18, 40, 19, 41, 20, 42 }, order { 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 10, below 27, parity any, 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 }, conformers { { x { { -6839, 10, -4 }, { 25678, 10, -4 }, { 41342, 10, -4 }, { -30817, 10, -4 }, { -27421, 10, -4 }, { -45961, 10, -4 }, { -12311, 10, -4 }, { -49939, 10, -4 }, { -65053, 10, -4 }, { -9177, 10, -4 }, { -68443, 10, -4 }, { 6059, 10, -4 }, { 9408, 10, -4 }, { 1585, 10, -3 }, { 22598, 10, -4 }, { 32488, 10, -4 }, { 29045, 10, -4 }, { 4604, 10, -3 }, { 48876, 10, -4 }, { 38578, 10, -4 }, { -26383, 10, -4 }, { -26512, 10, -4 }, { -31792, 10, -4 }, { -32033, 10, -4 }, { -5032, 10, -3 }, { -50341, 10, -4 }, { -8029, 10, -4 }, { -45945, 10, -4 }, { -45199, 10, -4 }, { -69163, 10, -4 }, { -69848, 10, -4 }, { -13579, 10, -4 }, { 1638, 10, -4 }, { -12973, 10, -4 }, { -647, 10, -2 }, { -64063, 10, -4 }, { -79291, 10, -4 }, { 1899, 10, -4 }, { 13254, 10, -4 }, { 36512, 10, -4 }, { 53769, 10, -4 }, { 58968, 10, -4 } }, y { { 1752, 10, -3 }, { -16165, 10, -4 }, { -32176, 10, -4 }, { 2805, 10, -4 }, { 16984, 10, -4 }, { 686, 10, -4 }, { 19441, 10, -4 }, { -13232, 10, -4 }, { -15104, 10, -4 }, { 33613, 10, -4 }, { -28808, 10, -4 }, { 12971, 10, -4 }, { 707, 10, -4 }, { 20638, 10, -4 }, { -3717, 10, -4 }, { 3789, 10, -4 }, { 16073, 10, -4 }, { -1432, 10, -4 }, { -13231, 10, -4 }, { -21363, 10, -4 }, { -4537, 10, -4 }, { 1019, 10, -4 }, { 18708, 10, -4 }, { 24153, 10, -4 }, { 231, 10, -3 }, { 8235, 10, -4 }, { 12451, 10, -4 }, { -20798, 10, -4 }, { -1499, 10, -3 }, { -7377, 10, -4 }, { -13913, 10, -4 }, { 35666, 10, -4 }, { 35185, 10, -4 }, { 40989, 10, -4 }, { -36776, 10, -4 }, { -30141, 10, -4 }, { -2996, 10, -3 }, { -5479, 10, -4 }, { 30212, 10, -4 }, { 22195, 10, -4 }, { 4385, 10, -4 }, { -17193, 10, -4 } }, z { { 4177, 10, -4 }, { -5978, 10, -4 }, { -10759, 10, -4 }, { -3593, 10, -4 }, { -835, 10, -3 }, { -2908, 10, -4 }, { -8838, 10, -4 }, { 2085, 10, -4 }, { 3474, 10, -4 }, { -13445, 10, -4 }, { 914, 10, -3 }, { 4808, 10, -4 }, { -89, 10, -3 }, { 1117, 10, -3 }, { -119, 10, -4 }, { 6182, 10, -4 }, { 11865, 10, -4 }, { 6617, 10, -4 }, { 1046, 10, -4 }, { -5685, 10, -4 }, { -10423, 10, -4 }, { 6329, 10, -4 }, { -18258, 10, -4 }, { -1435, 10, -4 }, { -12843, 10, -4 }, { 3741, 10, -4 }, { -16134, 10, -4 }, { -4781, 10, -4 }, { 11824, 10, -4 }, { 10073, 10, -4 }, { -6309, 10, -4 }, { -23253, 10, -4 }, { -14151, 10, -4 }, { -6288, 10, -4 }, { 2633, 10, -4 }, { 19083, 10, -4 }, { 10026, 10, -4 }, { -5717, 10, -4 }, { 15614, 10, -4 }, { 1686, 10, -3 }, { 11517, 10, -4 }, { 1331, 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 "0442AAA400000001" }, { 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 { 502467, 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 { 30474, 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 { "10669705 162 18339632366485322583", "11796584 16 18117831110216040408", "12549972 3 17628607809626806001", "12623949 98 18201167614980943367", "12633257 1 16200148837728800781", "12892183 10 18060136579013066321", "13103583 49 16343697768583849887", "13402501 40 18410012139522265203", "13533116 47 18130509746995995667", "13911882 115 18410292557472226088", "13955234 65 18058722658061316688", "14216079 64 18409165537650187243", "14251740 57 18337677511540298863", "14251764 30 18334296470372280707", "15342816 4 17676474064984095449", "15475509 84 17346606248777637993", "1768 124 18198060486048890583", "17859628 70 18343021137650389520", "1813 80 17967531302979675077", "21049683 271 18411140277497719032", "21267235 1 18130509648422854438", "21713013 43 18190739722344275260", "221490 88 18270674265081120100", "23424784 1240 18342179929587978447", "23557571 272 18187634756952107684", "23559900 14 18264758874969601252", "239999 70 18187920737407046984", "2838139 119 8790890653530560811", "3089732 80 18409450306281420427", "314194 84 17988912362568363919", "316301 35 18408598154193348907", "33382 64 18272090508612963801", "3421961 26 18339360885333253441", "465052 167 18343867735707236406", "5104073 3 18129654197620616952", "5352402 22 18273215300655659405", "56633871 153 18269274728945905671", "59755656 520 17907291062607791149", "633830 44 14059268645911638788", "636775 8 18128545852248251358", "7062679 13 18336263444733980835", "7918774 8 17968391125541428771", "8217 86 18410865326069175718", "8863177 126 18412546513639542687" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39398, 10, -2 }, { 1417, 10, -2 }, { 357, 10, -2 }, { 111, 10, -2 }, { 2171, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { 1579, 10, -2 }, { 25, 10, -1 }, { 58, 10, -2 }, { -96, 10, -2 }, { -32, 10, -2 }, { -29, 10, -2 }, { 306, 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 { 808993, 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 { 2278, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 254, 92, 283, 188, 111, 61, 169, 266, 83, 110, 216, 167, 312, 242, 274, 112, 223, 143, 301, 16, 78, 227, 55, 315, 160, 59, 174, 290, 211, 307, 168, 154, 280, 17, 228, 142, 95, 135, 251, 131, 115, 5, 237, 198, 133, 137, 84, 98, 107, 58, 285, 68, 125, 65, 295, 141, 127, 144, 123, 309, 296, 161, 202, 156, 162, 6, 3, 260, 233, 226, 297, 63, 278, 70, 26, 97, 150, 264, 139, 235, 52, 176, 231, 134, 212, 244, 18, 88, 99, 246, 239, 243, 305, 29, 105, 136, 67, 178, 284, 118, 192, 245, 238, 146, 45, 159, 252, 308, 151, 300, 304, 102, 241, 100, 51, 250, 132, 200, 71, 157, 306, 155, 175, 313, 121, 210, 2, 289, 222, 114, 93, 221, 177, 281, 287, 41, 158, 179, 294, 302, 185, 234, 163, 191, 54, 74, 276, 23, 195, 73, 50, 232, 181, 46, 57, 311, 248, 89, 21, 12, 190, 108, 182, 32, 149, 207, 39, 9, 147, 186, 128, 14, 72, 120, 208, 187, 96, 261, 172, 62, 230, 81, 165, 15, 106, 270, 40, 76, 116, 20, 48, 303, 10, 7, 153, 43, 87, 36, 282, 164, 273, 103, 86, 259, 31, 104, 286, 271, 24, 291, 170, 180, 69, 253, 33, 268, 60, 272, 171, 90, 152, 189, 203, 279, 47, 11, 184, 28, 257, 204, 220, 75, 236, 94, 27, 183, 119, 85, 44, 22, 117, 224, 79, 173, 229, 129, 30, 267, 256, 8, 199, 288, 122, 13, 292, 218, 298, 140, 126, 49, 25, 196, 37, 38, 35, 166, 42, 53, 148, 205, 66, 217, 64, 263, 310, 145, 255, 249, 113, 206, 77, 4, 258, 219, 197, 109, 138, 201, 19, 277, 124, 269, 299, 130, 82, 91, 225, 214, 34, 240, 275, 213, 314, 247, 80, 193, 56, 293, 262, 265, 209, 194, 215, 101 } } } } }, 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 { "18", "1 -0.36", "12 0.08", "13 -0.15", "14 -0.15", "15 0.08", "16 0.03", "17 -0.15", "18 -0.18", "19 -0.14", "2 -0.23", "20 0.71", "3 -0.57", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "7 0.28" } }, { 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 { 7, 10, 0 } }, { 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 { "6", "1 1 acceptor", "1 11 hydrophobe", "1 3 acceptor", "5 4 5 6 8 9 hydrophobe", "6 12 13 14 15 16 17 rings", "6 2 15 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }