PC-Compounds ::= { { id { id cid 59088008 }, 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 }, element { s, f, n, n, 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, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 18, 19, 15, 18, 40, 16, 18, 43, 6, 7, 8, 9, 10, 11, 25, 26, 27, 28, 29, 30, 31, 32, 33, 13, 34, 14, 35, 13, 14, 15, 36, 37, 38, 39, 17, 41, 42, 19, 20, 22, 23, 44, 22, 23, 24, 45, 46, 47, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 23475, 10, -4 }, { 8834, 10, -4 }, { 7668, 10, -4 }, { 30051, 10, -4 }, { -48411, 10, -4 }, { -3675, 10, -3 }, { -45325, 10, -4 }, { -6137, 10, -3 }, { -51219, 10, -4 }, { -29781, 10, -4 }, { -33123, 10, -4 }, { -15558, 10, -4 }, { -19184, 10, -4 }, { -22527, 10, -4 }, { -4223, 10, -4 }, { 29017, 10, -4 }, { 31931, 10, -4 }, { 20015, 10, -4 }, { 21513, 10, -4 }, { 45095, 10, -4 }, { 3742, 10, -3 }, { 24259, 10, -4 }, { 47839, 10, -4 }, { 40356, 10, -4 }, { -35996, 10, -4 }, { -44281, 10, -4 }, { -53338, 10, -4 }, { -60665, 10, -4 }, { -63692, 10, -4 }, { -69924, 10, -4 }, { -53921, 10, -4 }, { -42593, 10, -4 }, { -59611, 10, -4 }, { -32171, 10, -4 }, { -38374, 10, -4 }, { -1382, 10, -3 }, { -19785, 10, -4 }, { -7061, 10, -4 }, { -1804, 10, -4 }, { 6831, 10, -4 }, { 36442, 10, -4 }, { 19305, 10, -4 }, { 39113, 10, -4 }, { 53295, 10, -4 }, { 16051, 10, -4 }, { 58133, 10, -4 }, { 40152, 10, -4 }, { 33014, 10, -4 }, { 50202, 10, -4 } }, y { { 40868, 10, -4 }, { -7544, 10, -4 }, { 21142, 10, -4 }, { 22246, 10, -4 }, { -11651, 10, -4 }, { -2009, 10, -4 }, { -20104, 10, -4 }, { -3595, 10, -4 }, { -21511, 10, -4 }, { -2737, 10, -4 }, { 7446, 10, -4 }, { 15447, 10, -4 }, { 599, 10, -3 }, { 16174, 10, -4 }, { 24777, 10, -4 }, { 10836, 10, -4 }, { -208, 10, -3 }, { 27496, 10, -4 }, { -10699, 10, -4 }, { -5448, 10, -4 }, { -26053, 10, -4 }, { -22685, 10, -4 }, { -17434, 10, -4 }, { -38871, 10, -4 }, { -25733, 10, -4 }, { -13943, 10, -4 }, { -2732, 10, -3 }, { 2909, 10, -4 }, { 2765, 10, -4 }, { -10256, 10, -4 }, { -16281, 10, -4 }, { -27963, 10, -4 }, { -28135, 10, -4 }, { -9893, 10, -4 }, { 8221, 10, -4 }, { 5296, 10, -4 }, { 23496, 10, -4 }, { 34989, 10, -4 }, { 25037, 10, -4 }, { 13047, 10, -4 }, { 12332, 10, -4 }, { 10702, 10, -4 }, { 268, 10, -2 }, { 119, 10, -3 }, { -29303, 10, -4 }, { -19938, 10, -4 }, { -37341, 10, -4 }, { -46575, 10, -4 }, { -42758, 10, -4 } }, z { { 11084, 10, -4 }, { -7787, 10, -4 }, { 829, 10, -4 }, { -642, 10, -3 }, { -22, 10, -2 }, { 537, 10, -4 }, { -14747, 10, -4 }, { -4567, 10, -4 }, { 9367, 10, -4 }, { 12598, 10, -4 }, { -9055, 10, -4 }, { 5475, 10, -4 }, { 15066, 10, -4 }, { -6586, 10, -4 }, { 8108, 10, -4 }, { -15305, 10, -4 }, { -8228, 10, -4 }, { 1494, 10, -4 }, { -48, 10, -2 }, { -5072, 10, -4 }, { 4941, 10, -4 }, { 1783, 10, -4 }, { 1511, 10, -4 }, { 11976, 10, -4 }, { -13515, 10, -4 }, { -23746, 10, -4 }, { -16722, 10, -4 }, { -13354, 10, -4 }, { 4058, 10, -4 }, { -6197, 10, -4 }, { 18616, 10, -4 }, { 11408, 10, -4 }, { 6911, 10, -4 }, { 20384, 10, -4 }, { -1853, 10, -3 }, { 24493, 10, -4 }, { -14136, 10, -4 }, { 5282, 10, -4 }, { 18799, 10, -4 }, { -5191, 10, -4 }, { -23241, 10, -4 }, { -20353, 10, -4 }, { -5881, 10, -4 }, { -7683, 10, -4 }, { 4416, 10, -4 }, { 3933, 10, -4 }, { 22811, 10, -4 }, { 9381, 10, -4 }, { 9163, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03859C8800000002" }, { 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 { 633637, 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 { 30485, 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 { "10366900 7 18189069705783410292", "11069576 57 18261401022757029238", "114674 6 18265898136725183304", "11552529 35 17617372884551154146", "11991303 11 17468765538752301732", "12166972 35 18041284275032893526", "12293681 25 17751654362339006243", "13533116 47 18340491166138204649", "13955234 65 18198059372776544873", "14117953 113 18057044606202086799", "14910302 57 18113889490549714069", "17492 89 18267026046418796502", "19026451 147 18411415107431535586", "20567600 70 18409443683341233674", "20775438 99 18120636188160889147", "20775530 9 18116445738908887082", "21315764 119 17676482822880971559", "21703447 108 18200871876265517969", "23559900 14 18040718112306511677", "345986 75 17918002680635456817", "3680242 22 18340776957493952187", "439807 62 18260270763648304203", "44062 13 18190459364053643813", "463206 1 18339081604836891675", "556388 4 18410014346755010616", "59682541 52 18336811079682987431", "613672 6 18057596569143627788", "6433294 58 18337394962357943219", "6669772 16 18053661653900566408", "7471813 234 18337669716069193978", "88748 71 18335424521704128907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48052, 10, -2 }, { 1232, 10, -2 }, { 446, 10, -2 }, { 133, 10, -2 }, { 1006, 10, -2 }, { 127, 10, -2 }, { -3, 10, -2 }, { -983, 10, -2 }, { 108, 10, -2 }, { -577, 10, -2 }, { -174, 10, -2 }, { 26, 10, -2 }, { -3, 10, -2 }, { -92, 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 { 991966, 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 { 2816, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 257, 105, 147, 337, 185, 197, 313, 111, 283, 52, 320, 123, 91, 135, 194, 232, 93, 227, 350, 235, 321, 264, 170, 199, 80, 330, 51, 121, 144, 325, 24, 209, 164, 48, 218, 87, 365, 225, 336, 249, 265, 312, 100, 23, 318, 360, 156, 117, 356, 158, 245, 131, 267, 60, 335, 298, 42, 114, 220, 47, 332, 198, 10, 316, 57, 349, 96, 362, 122, 309, 269, 109, 69, 168, 234, 258, 192, 344, 238, 287, 230, 364, 54, 138, 263, 92, 34, 149, 88, 241, 124, 176, 77, 113, 62, 340, 255, 252, 361, 275, 150, 271, 35, 251, 103, 162, 94, 291, 250, 304, 133, 126, 157, 345, 315, 328, 31, 118, 301, 343, 224, 236, 151, 106, 73, 110, 16, 203, 223, 155, 167, 108, 354, 98, 339, 19, 186, 79, 346, 285, 165, 71, 352, 28, 261, 187, 294, 205, 217, 32, 68, 20, 237, 178, 107, 246, 242, 97, 148, 183, 25, 154, 233, 247, 270, 196, 229, 243, 177, 317, 115, 228, 240, 195, 284, 13, 347, 278, 33, 191, 219, 89, 175, 104, 212, 159, 143, 181, 266, 78, 26, 46, 85, 324, 276, 206, 310, 163, 274, 116, 171, 262, 221, 37, 334, 222, 22, 125, 292, 254, 326, 184, 244, 193, 282, 8, 50, 280, 120, 213, 174, 9, 351, 99, 130, 359, 179, 5, 141, 58, 142, 239, 331, 43, 160, 112, 190, 333, 67, 146, 127, 44, 169, 95, 137, 342, 7, 200, 45, 6, 76, 303, 128, 348, 211, 293, 75, 74, 29, 277, 40, 289, 299, 297, 161, 188, 84, 101, 338, 119, 358, 83, 153, 201, 15, 61, 231, 72, 302, 56, 189, 3, 70, 82, 329, 300, 307, 64, 341, 314, 296, 268, 134, 319, 290, 152, 36, 204, 102, 226, 327, 295, 279, 166, 145, 86, 357, 253, 21, 260, 90, 49, 55, 210, 182, 306, 322, 53, 272, 136, 18, 66, 202, 207, 308, 288, 286, 355, 311, 305, 363, 172, 39, 215, 323, 353, 1, 259, 214, 256, 173, 216, 129, 248, 11, 17, 180, 208, 132, 59, 63, 81, 281, 273, 12, 4, 27, 30, 41, 139, 140, 65, 14, 38 } } } } }, 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 { "30", "1 -0.38", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.44", "16 0.44", "17 -0.14", "18 0.5", "19 0.19", "2 -0.19", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.14", "3 -0.73", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.73", "40 0.37", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 0.14", "6 -0.14" } }, { 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 3 donor", "1 4 donor", "4 5 7 8 9 hydrophobe", "6 17 19 20 21 22 23 rings", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 24, 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 3 } } }