PC-Compounds ::= { { id { id cid 72679328 }, 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 }, element { f, f, f, f, f, f, f, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35 }, aid2 { 22, 36, 36, 36, 37, 37, 37, 19, 24, 19, 26, 34, 16, 23, 25, 27, 34, 14, 27, 34, 16, 17, 18, 38, 19, 39, 20, 40, 41, 21, 42, 43, 44, 22, 45, 46, 22, 47, 48, 49, 24, 50, 51, 52, 53, 27, 54, 55, 28, 29, 56, 30, 31, 57, 58, 59, 32, 60, 33, 61, 35, 37, 35, 36, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 16, above 11, top 15, bottom 19, below 39, parity any, type tetrahedral }, tetrahedral { center 19, above 8, top 9, bottom 16, below 44, parity any, type tetrahedral }, tetrahedral { center 26, above 9, top 28, bottom 29, below 56, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 4129, 10, -3 }, { -61753, 10, -4 }, { -55439, 10, -4 }, { -44007, 10, -4 }, { -36038, 10, -4 }, { -49525, 10, -4 }, { -55831, 10, -4 }, { 262, 10, -3 }, { -1252, 10, -4 }, { 4712, 10, -3 }, { 28945, 10, -4 }, { 35425, 10, -4 }, { 51447, 10, -4 }, { 55816, 10, -4 }, { 22959, 10, -4 }, { 19251, 10, -4 }, { 16866, 10, -4 }, { 38196, 10, -4 }, { 4474, 10, -4 }, { 2079, 10, -3 }, { 42148, 10, -4 }, { 35898, 10, -4 }, { 25621, 10, -4 }, { 10996, 10, -4 }, { 31373, 10, -4 }, { -6578, 10, -4 }, { 3919, 10, -3 }, { -2093, 10, -3 }, { -5278, 10, -4 }, { -26211, 10, -4 }, { -28903, 10, -4 }, { -39465, 10, -4 }, { -42156, 10, -4 }, { 46172, 10, -4 }, { -47438, 10, -4 }, { -50677, 10, -4 }, { -45116, 10, -4 }, { 18955, 10, -4 }, { 20406, 10, -4 }, { 20247, 10, -4 }, { 5942, 10, -4 }, { 42798, 10, -4 }, { 42707, 10, -4 }, { -1448, 10, -4 }, { 16117, 10, -4 }, { 1691, 10, -3 }, { 53065, 10, -4 }, { 39025, 10, -4 }, { 38407, 10, -4 }, { 32146, 10, -4 }, { 27661, 10, -4 }, { 8875, 10, -4 }, { 8464, 10, -4 }, { 22164, 10, -4 }, { 37636, 10, -4 }, { -768, 10, -4 }, { -10631, 10, -4 }, { -9222, 10, -4 }, { 5225, 10, -4 }, { -19935, 10, -4 }, { -24862, 10, -4 }, { -57771, 10, -4 } }, y { { 37051, 10, -4 }, { -23098, 10, -4 }, { -1617, 10, -3 }, { -31555, 10, -4 }, { 34755, 10, -4 }, { 33055, 10, -4 }, { 26138, 10, -4 }, { -146, 10, -2 }, { -14661, 10, -4 }, { -199, 10, -3 }, { -14572, 10, -4 }, { -13685, 10, -4 }, { -10746, 10, -4 }, { -4861, 10, -4 }, { 8344, 10, -4 }, { -3857, 10, -4 }, { 2115, 10, -3 }, { 9648, 10, -4 }, { -7697, 10, -4 }, { 3349, 10, -3 }, { 21968, 10, -4 }, { 34673, 10, -4 }, { -21886, 10, -4 }, { -26071, 10, -4 }, { -23594, 10, -4 }, { -5655, 10, -4 }, { -15976, 10, -4 }, { -2546, 10, -4 }, { -11716, 10, -4 }, { 10066, 10, -4 }, { -12282, 10, -4 }, { 12941, 10, -4 }, { -9405, 10, -4 }, { -6466, 10, -4 }, { 3205, 10, -4 }, { -19819, 10, -4 }, { 26426, 10, -4 }, { 7029, 10, -4 }, { -809, 10, -4 }, { 22488, 10, -4 }, { 20665, 10, -4 }, { 1065, 10, -4 }, { 1049, 10, -3 }, { 1357, 10, -4 }, { 32982, 10, -4 }, { 42417, 10, -4 }, { 22923, 10, -4 }, { 20627, 10, -4 }, { 43244, 10, -4 }, { -30594, 10, -4 }, { -15335, 10, -4 }, { -30844, 10, -4 }, { -33279, 10, -4 }, { -27545, 10, -4 }, { -32079, 10, -4 }, { 3668, 10, -4 }, { -21257, 10, -4 }, { -5014, 10, -4 }, { -1385, 10, -3 }, { 17595, 10, -4 }, { -2216, 10, -3 }, { 5447, 10, -4 } }, z { { -6903, 10, -4 }, { -58, 10, -3 }, { -20137, 10, -4 }, { -9871, 10, -4 }, { 16162, 10, -4 }, { -808, 10, -4 }, { 18756, 10, -4 }, { -21632, 10, -4 }, { 178, 10, -3 }, { 39548, 10, -4 }, { -985, 10, -3 }, { 23599, 10, -4 }, { 8122, 10, -4 }, { 18392, 10, -4 }, { -15419, 10, -4 }, { -6822, 10, -4 }, { -9562, 10, -4 }, { -16684, 10, -4 }, { -9259, 10, -4 }, { -17673, 10, -4 }, { -24811, 10, -4 }, { -19196, 10, -4 }, { -22124, 10, -4 }, { -22669, 10, -4 }, { 1363, 10, -4 }, { 1137, 10, -3 }, { 11471, 10, -4 }, { 7847, 10, -4 }, { 25299, 10, -4 }, { 10606, 10, -4 }, { 1829, 10, -4 }, { 7348, 10, -4 }, { -143, 10, -3 }, { 28184, 10, -4 }, { 133, 10, -3 }, { -7867, 10, -4 }, { 10291, 10, -4 }, { -25574, 10, -4 }, { 3644, 10, -4 }, { 797, 10, -4 }, { -924, 10, -3 }, { -21682, 10, -4 }, { -6723, 10, -4 }, { -10835, 10, -4 }, { -2758, 10, -3 }, { -12641, 10, -4 }, { -24725, 10, -4 }, { -35237, 10, -4 }, { -25525, 10, -4 }, { -23459, 10, -4 }, { -30683, 10, -4 }, { -3229, 10, -3 }, { -14809, 10, -4 }, { 5767, 10, -4 }, { -1643, 10, -4 }, { 11454, 10, -4 }, { 25969, 10, -4 }, { 33005, 10, -4 }, { 27549, 10, -4 }, { 15306, 10, -4 }, { -226, 10, -4 }, { -1212, 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 "0454FFA000000001" }, { 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 { 814934, 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 { 50838, 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 { "10369192 42 14834699513320932370", "11331351 85 17755014195196470978", "11578080 2 17417808384055868931", "12422481 6 18267294349057331660", "12633046 712 15695784045952473687", "12633257 1 18114186285020362188", "12788726 201 18269000945880965115", "13583140 156 17605285179389210830", "14190465 44 18342455912229783257", "14739800 52 18267862977010597408", "15082195 135 18201166476967350309", "17980427 23 18410568466377055552", "18681886 176 18200607989917635140", "20764821 26 17968095261833855381", "21033648 29 17988629758659118650", "2132832 1 18336256916557504261", "21421861 104 17749117651939048876", "22393880 68 17987259822457001509", "23559900 14 17915756274899885367", "24771293 8 18408039616262869648", "25223398 141 17846504733410168382", "345986 75 16734381591842474424", "4058900 60 17171262882132362676", "5895379 119 18196947582079647896", "6086070 43 17749935692341412389", "77296 10 17532086283892436963" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67299, 10, -2 }, { 136, 10, -1 }, { 426, 10, -2 }, { 304, 10, -2 }, { 1162, 10, -2 }, { 427, 10, -2 }, { -148, 10, -2 }, { 116, 10, -2 }, { -327, 10, -2 }, { -47, 10, -2 }, { 13, 10, -1 }, { -343, 10, -2 }, { -96, 10, -2 }, { -554, 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 { 144355, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3746, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 212, 219, 214, 244, 138, 254, 139, 66, 174, 55, 147, 21, 241, 220, 192, 96, 170, 135, 262, 285, 87, 240, 64, 187, 282, 46, 230, 286, 140, 118, 68, 34, 67, 274, 132, 112, 81, 16, 163, 269, 243, 291, 104, 24, 186, 155, 125, 143, 181, 129, 261, 9, 51, 182, 215, 20, 26, 166, 106, 164, 224, 160, 190, 56, 249, 98, 133, 94, 148, 189, 114, 78, 264, 229, 103, 123, 110, 70, 288, 122, 233, 195, 144, 124, 268, 158, 149, 280, 223, 263, 200, 232, 258, 259, 115, 84, 175, 85, 8, 210, 91, 40, 150, 10, 273, 108, 79, 267, 131, 211, 228, 257, 100, 58, 89, 279, 290, 25, 179, 234, 208, 95, 121, 153, 167, 165, 271, 92, 225, 97, 47, 209, 205, 277, 86, 113, 41, 50, 69, 245, 145, 183, 157, 283, 196, 276, 217, 237, 63, 74, 266, 199, 29, 117, 146, 120, 88, 202, 169, 35, 213, 28, 204, 191, 19, 216, 222, 12, 161, 247, 72, 239, 289, 128, 142, 7, 4, 242, 48, 256, 238, 127, 207, 203, 73, 284, 27, 44, 38, 275, 49, 172, 99, 231, 102, 197, 221, 281, 107, 248, 30, 201, 176, 252, 59, 60, 206, 141, 287, 18, 188, 250, 45, 53, 36, 77, 265, 62, 3, 42, 168, 218, 226, 93, 198, 184, 111, 137, 32, 22, 253, 80, 227, 6, 235, 54, 171, 31, 23, 173, 119, 61, 260, 272, 126, 52, 76, 5, 255, 162, 43, 71, 246, 109, 194, 82, 37, 65, 177, 116, 39, 134, 180, 33, 136, 159, 15, 57, 251, 2, 270, 278, 75, 17, 105, 156, 13, 151, 152, 193, 185, 130, 83, 90, 178, 11, 101, 236, 14, 154 } } } } }, 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 { "34", "1 -0.34", "10 -0.57", "11 -0.81", "12 -0.66", "13 -0.21", "14 -0.21", "16 0.27", "19 0.56", "2 -0.34", "22 0.34", "23 0.27", "24 0.28", "25 0.33", "26 0.42", "27 0.6", "28 -0.14", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.14", "34 0.99", "35 -0.15", "36 1.16", "37 1.16", "4 -0.34", "5 -0.34", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "7 -0.34", "8 -0.56", "9 -0.56" } }, { 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 { 104, 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 { "10", "1 10 acceptor", "1 11 cation", "1 12 donor", "1 14 donor", "1 8 acceptor", "1 9 acceptor", "5 12 13 14 27 34 rings", "6 15 17 18 20 21 22 rings", "6 28 30 31 32 33 35 rings", "6 8 11 16 19 23 24 rings" } } }, count { heavy-atom 37, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }