PC-Compounds ::= { { id { id cid 67245032 }, 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 }, element { s, f, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 6, 13, 21, 7, 9, 13, 8, 10, 28, 13, 14, 14, 10, 11, 22, 9, 12, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 15, 16, 35, 36, 17, 18, 19, 37, 20, 38, 21, 39, 21, 40 }, order { single, single, single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 10, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 9, bottom 12, below 23, 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 }, conformers { { x { { -10772, 10, -4 }, { 57563, 10, -4 }, { -23994, 10, -4 }, { -48183, 10, -4 }, { -151, 10, -3 }, { 4766, 10, -4 }, { -27172, 10, -4 }, { -44103, 10, -4 }, { -3522, 10, -3 }, { -36394, 10, -4 }, { -33436, 10, -4 }, { -56571, 10, -4 }, { -12279, 10, -4 }, { 7681, 10, -4 }, { 20837, 10, -4 }, { 30735, 10, -4 }, { 29878, 10, -4 }, { 40655, 10, -4 }, { 38941, 10, -4 }, { 49718, 10, -4 }, { 48862, 10, -4 }, { -17967, 10, -4 }, { -38495, 10, -4 }, { -31795, 10, -4 }, { -41049, 10, -4 }, { -30833, 10, -4 }, { -39654, 10, -4 }, { -5404, 10, -3 }, { -42748, 10, -4 }, { -26586, 10, -4 }, { -35662, 10, -4 }, { -62709, 10, -4 }, { -62785, 10, -4 }, { -53805, 10, -4 }, { 19505, 10, -4 }, { 25338, 10, -4 }, { 22203, 10, -4 }, { 41416, 10, -4 }, { 38278, 10, -4 }, { 57439, 10, -4 } }, y { { 22082, 10, -4 }, { -21713, 10, -4 }, { 408, 10, -4 }, { -1479, 10, -3 }, { 5664, 10, -4 }, { 25271, 10, -4 }, { -8065, 10, -4 }, { -7649, 10, -4 }, { 4412, 10, -4 }, { -19573, 10, -4 }, { 379, 10, -4 }, { -3153, 10, -4 }, { 8058, 10, -4 }, { 15607, 10, -4 }, { 15457, 10, -4 }, { 5442, 10, -4 }, { -8035, 10, -4 }, { 9743, 10, -4 }, { -17209, 10, -4 }, { 57, 10, -3 }, { -12906, 10, -4 }, { -12599, 10, -4 }, { -1453, 10, -3 }, { 8419, 10, -4 }, { 12259, 10, -4 }, { -26613, 10, -4 }, { -25198, 10, -4 }, { -22747, 10, -4 }, { 5187, 10, -4 }, { 8301, 10, -4 }, { -5842, 10, -4 }, { 3653, 10, -4 }, { -11736, 10, -4 }, { 2067, 10, -4 }, { 13186, 10, -4 }, { 25474, 10, -4 }, { -11508, 10, -4 }, { 2021, 10, -3 }, { -27702, 10, -4 }, { 3914, 10, -4 } }, z { { -9638, 10, -4 }, { -10521, 10, -4 }, { 45, 10, -4 }, { 19, 10, -3 }, { 7296, 10, -4 }, { -4304, 10, -4 }, { 1171, 10, -3 }, { -1195, 10, -3 }, { -8547, 10, -4 }, { 7397, 10, -4 }, { 22873, 10, -4 }, { -19546, 10, -4 }, { 139, 10, -4 }, { 4403, 10, -4 }, { 11027, 10, -4 }, { 522, 10, -3 }, { 8716, 10, -4 }, { -3593, 10, -4 }, { 3402, 10, -4 }, { -8908, 10, -4 }, { -541, 10, -3 }, { 15611, 10, -4 }, { -18421, 10, -4 }, { -18157, 10, -4 }, { -3552, 10, -4 }, { 107, 10, -3 }, { 1622, 10, -3 }, { -2337, 10, -4 }, { 19704, 10, -4 }, { 26084, 10, -4 }, { 31606, 10, -4 }, { -13538, 10, -4 }, { -22336, 10, -4 }, { -28769, 10, -4 }, { 2169, 10, -3 }, { 10849, 10, -4 }, { 15581, 10, -4 }, { -6414, 10, -4 }, { 6123, 10, -4 }, { -15774, 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 "040213E800000001" }, { 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 { 405885, 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 { 35748, 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 { "10319926 262 13542197086005162204", "10498660 4 16732703844071632800", "10928967 22 18273215270728766542", "10968037 57 18272936003095628963", "11089746 13 12035739751729623206", "12403259 118 13758358881893315899", "12553582 1 18259988162682845680", "12596602 18 15769772464134935178", "12633257 1 15698002976086088519", "12670546 177 17167859794184440284", "12760667 363 18270965648294032138", "12788726 201 17604414207540866741", "12839892 36 14620515661932516373", "12892183 10 14189581797578019540", "12895836 83 15068620483371057415", "12925494 130 10950681156708776835", "13103583 49 17274557450499811658", "13533116 47 17917145134516626321", "13544653 18 18413673521526433592", "13675066 3 13686304564852299624", "13914758 101 17274823533237048289", "14178342 30 13613701656275879233", "14251757 5 17822005364038944877", "14251764 75 8933840419321930166", "14366163 111 15719385135867452652", "14386348 63 18260543463209867489", "14790565 3 17613426754188452477", "15183329 4 18337662037057922741", "15188451 53 15985094215647894695", "15475509 8 18187921734562432205", "17349148 13 17203328961560188245", "17357779 13 18333726931411383229", "17857418 61 17489868254099513207", "17870717 6 18040714771170192967", "1813 80 18059588996078122636", "18222031 100 18131343124716269452", "193927 3 18202289095498079238", "19784866 240 18130786780902545519", "19784866 34 7853577906767447077", "200 152 17917706950899355025", "20281475 54 18412550903117023560", "20645477 56 10303820899138580921", "20645477 70 18336258058760381120", "20871999 31 17894910698273168884", "21307412 95 18408885122929226855", "21401589 2 8934706791190929844", "21713013 43 18260549974981707548", "2215653 11 18336535088989032431", "22950370 63 18341344335379054312", "235170 7 17095240319914455694", "23557571 272 18042105636142107172", "23559900 14 18187920737475819813", "23596394 208 18186794798987572394", "2838139 119 11025799829709179158", "2871803 45 18260827086176582794", "2916195 48 9079118856075477263", "3004659 81 17095786738596511050", "312425 83 15069453831401633002", "314194 84 18130790096358990894", "3472631 163 14056721235988388687", "34797466 226 17313675956702298084", "4259306 186 18411700976322917462", "4463277 69 18343299292569875164", "46194498 28 17387698442723139437", "465052 167 18060419152857365566", "59682541 52 18265590166501438431", "59755656 520 18124872362119118061", "7808743 9 10374997814960168562", "7970288 3 17845937321471146790", "960060 61 18334008410862273164" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40882, 10, -2 }, { 1297, 10, -2 }, { 226, 10, -2 }, { 156, 10, -2 }, { 265, 10, -2 }, { 32, 10, -2 }, { 22, 10, -2 }, { -773, 10, -2 }, { -546, 10, -2 }, { 97, 10, -2 }, { -19, 10, -2 }, { -167, 10, -2 }, { -13, 10, -2 }, { 107, 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 { 850051, 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 { 2366, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 293, 350, 119, 151, 231, 357, 216, 82, 60, 289, 156, 152, 179, 218, 268, 210, 207, 136, 363, 200, 227, 313, 109, 120, 251, 157, 162, 301, 243, 211, 185, 74, 107, 142, 235, 172, 237, 374, 163, 385, 94, 348, 213, 198, 358, 77, 248, 95, 328, 114, 299, 311, 7, 288, 256, 69, 347, 57, 344, 164, 110, 52, 381, 193, 171, 236, 278, 383, 369, 177, 317, 338, 337, 197, 219, 366, 349, 220, 61, 274, 183, 353, 372, 189, 321, 286, 332, 194, 290, 126, 98, 138, 322, 178, 259, 180, 386, 376, 225, 380, 174, 307, 327, 199, 234, 78, 247, 221, 41, 371, 282, 364, 230, 43, 367, 356, 5, 294, 202, 191, 115, 239, 56, 14, 141, 238, 370, 262, 319, 283, 201, 91, 143, 161, 302, 388, 118, 323, 249, 295, 25, 204, 70, 168, 331, 250, 85, 144, 13, 354, 34, 373, 165, 306, 106, 336, 379, 315, 296, 233, 329, 257, 384, 8, 108, 173, 214, 37, 79, 387, 125, 254, 298, 215, 51, 245, 291, 352, 22, 169, 205, 23, 116, 252, 277, 339, 166, 269, 308, 133, 145, 181, 303, 264, 124, 312, 281, 359, 36, 26, 33, 342, 346, 147, 280, 355, 135, 66, 272, 292, 305, 27, 53, 87, 340, 228, 263, 101, 39, 93, 100, 12, 320, 64, 67, 341, 316, 209, 129, 365, 170, 9, 35, 75, 333, 18, 113, 46, 182, 188, 351, 361, 334, 226, 112, 31, 21, 175, 335, 15, 258, 131, 105, 212, 377, 190, 20, 167, 16, 128, 99, 375, 246, 260, 362, 309, 84, 270, 90, 11, 71, 265, 343, 146, 223, 92, 83, 300, 324, 368, 378, 203, 208, 176, 240, 297, 241, 127, 88, 232, 10, 38, 284, 285, 103, 96, 287, 102, 32, 279, 104, 192, 44, 80, 242, 382, 330, 222, 62, 132, 159, 326, 6, 73, 134, 160, 139, 72, 229, 19, 186, 137, 140, 314, 345, 76, 360, 30, 149, 154, 275, 130, 68, 244, 266, 195, 304, 42, 150, 325, 55, 117, 59, 255, 121, 47, 273, 148, 24, 122, 3, 4, 54, 267, 153, 224, 196, 50, 48, 2, 184, 40, 155, 111, 81, 28, 253, 158, 17, 261, 123, 187, 89, 97, 49, 58, 276, 310, 86, 217, 29, 318, 271, 65, 45, 206, 63 } } } } }, 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 { "24", "1 0.18", "10 0.27", "13 0.46", "14 0.34", "15 0.32", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.19", "28 0.36", "3 -0.82", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "5 -0.57", "6 -0.51", "7 0.37", "8 0.27", "9 0.37" } }, { 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 { 42, 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 { "7", "1 4 cation", "1 4 donor", "3 3 5 13 cation", "3 5 6 14 cation", "5 1 5 6 13 14 rings", "6 16 17 18 19 20 21 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }