PC-Compounds ::= { { id { id cid 24867516 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, n, n, 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 }, charge { { aid 6, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 21, 23, 14, 16, 13, 36, 15, 37, 17, 39, 12, 12, 14, 18, 19, 19, 20, 18, 22, 21, 22, 29, 14, 15, 30, 31, 16, 32, 17, 33, 34, 35, 20, 38, 21, 40, 24, 41, 42, 25, 26, 27, 43, 28, 44, 29, 45, 29, 46 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 8, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 16, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 15, bottom 17, below 33, 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 }, conformers { { x { { 36026, 10, -4 }, { -34541, 10, -4 }, { -34366, 10, -4 }, { -25711, 10, -4 }, { -54809, 10, -4 }, { 10744, 10, -4 }, { 6047, 10, -4 }, { -1107, 10, -3 }, { 668, 10, -3 }, { -163, 10, -3 }, { 21734, 10, -4 }, { 11849, 10, -4 }, { -26831, 10, -4 }, { -25195, 10, -4 }, { -34689, 10, -4 }, { -42906, 10, -4 }, { -47417, 10, -4 }, { -1061, 10, -4 }, { -5938, 10, -4 }, { 9857, 10, -4 }, { 21583, 10, -4 }, { 10286, 10, -4 }, { 44308, 10, -4 }, { 35767, 10, -4 }, { 34387, 10, -4 }, { 29222, 10, -4 }, { 26461, 10, -4 }, { 21297, 10, -4 }, { 19917, 10, -4 }, { -1725, 10, -3 }, { -27479, 10, -4 }, { -41092, 10, -4 }, { -5159, 10, -3 }, { -38866, 10, -4 }, { -53752, 10, -4 }, { -29181, 10, -4 }, { -20325, 10, -4 }, { -11781, 10, -4 }, { -57596, 10, -4 }, { 1077, 10, -3 }, { 53706, 10, -4 }, { 4704, 10, -3 }, { 39448, 10, -4 }, { 30197, 10, -4 }, { 25614, 10, -4 }, { 16333, 10, -4 } }, y { { -21254, 10, -4 }, { -8456, 10, -4 }, { -8726, 10, -4 }, { 18339, 10, -4 }, { 3086, 10, -4 }, { 45875, 10, -4 }, { 39015, 10, -4 }, { -12796, 10, -4 }, { -7353, 10, -4 }, { -30939, 10, -4 }, { -34876, 10, -4 }, { 3752, 10, -3 }, { -2561, 10, -4 }, { -12395, 10, -4 }, { 8951, 10, -4 }, { 2036, 10, -4 }, { 10915, 10, -4 }, { -21263, 10, -4 }, { -4639, 10, -4 }, { -17723, 10, -4 }, { -24946, 10, -4 }, { -37221, 10, -4 }, { -8796, 10, -4 }, { 3396, 10, -4 }, { 12819, 10, -4 }, { 5277, 10, -4 }, { 24125, 10, -4 }, { 16583, 10, -4 }, { 26007, 10, -4 }, { 588, 10, -4 }, { -22744, 10, -4 }, { 14187, 10, -4 }, { -2974, 10, -4 }, { 15069, 10, -4 }, { 19071, 10, -4 }, { -16289, 10, -4 }, { 22051, 10, -4 }, { 3075, 10, -4 }, { 901, 10, -3 }, { -45233, 10, -4 }, { -5909, 10, -4 }, { -13389, 10, -4 }, { 11478, 10, -4 }, { -199, 10, -3 }, { 31254, 10, -4 }, { 17709, 10, -4 } }, z { { -1375, 10, -3 }, { -727, 10, -3 }, { 25057, 10, -4 }, { 2875, 10, -4 }, { -22825, 10, -4 }, { -4559, 10, -4 }, { 15758, 10, -4 }, { -2433, 10, -4 }, { -14775, 10, -4 }, { 10672, 10, -4 }, { 482, 10, -3 }, { 4735, 10, -4 }, { 14634, 10, -4 }, { 2977, 10, -4 }, { 8664, 10, -4 }, { -2133, 10, -4 }, { -1359, 10, -3 }, { 1397, 10, -4 }, { -12168, 10, -4 }, { -6367, 10, -4 }, { -4397, 10, -4 }, { 1168, 10, -3 }, { -3386, 10, -4 }, { -1252, 10, -4 }, { -11443, 10, -4 }, { 10921, 10, -4 }, { -946, 10, -3 }, { 12904, 10, -4 }, { 2713, 10, -4 }, { 18909, 10, -4 }, { 5776, 10, -4 }, { 1583, 10, -3 }, { 2335, 10, -4 }, { -19016, 10, -4 }, { -9975, 10, -4 }, { 28297, 10, -4 }, { 10071, 10, -4 }, { -16989, 10, -4 }, { -30015, 10, -4 }, { 18976, 10, -4 }, { -8226, 10, -4 }, { 6183, 10, -4 }, { -20967, 10, -4 }, { 18942, 10, -4 }, { -17622, 10, -4 }, { 22508, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017B72BC00000001" }, { 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 { 717335, 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 { 86496, 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 18187647947059820063", "11513181 2 17627518125010407550", "12156800 1 13584018359778029764", "12422481 6 18055056676568771394", "12633257 1 18261385702640222146", "12769317 202 18334566928272424935", "13122387 1 16682049038126461624", "13583140 156 18334861615091173415", "13761468 95 16388735164701493860", "14466204 15 18337659871972568128", "151778 21 18120393195695004848", "15475509 84 17469053163182573027", "19930381 70 18196093476361425881", "20764821 26 17904198135781197965", "20905425 154 17983582901307978884", "21033648 29 18187361081830607037", "21860390 5 18272092695041552694", "23558518 356 18051962916677492286", "23559900 14 18115026299267423071", "238 59 18270397316530291659", "354706 35 17835219518067420565", "474 4 18410854390697538727", "508706 21 18188207577241216965", "6086070 43 18334562547374653863", "7471813 234 18052524483355739855", "9981440 41 17123083476234354704" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54053, 10, -2 }, { 847, 10, -2 }, { 489, 10, -2 }, { 17, 10, -1 }, { 852, 10, -2 }, { 279, 10, -2 }, { -9, 10, -2 }, { 63, 10, -2 }, { 291, 10, -2 }, { -413, 10, -2 }, { -134, 10, -2 }, { 127, 10, -2 }, { -3, 10, -2 }, { 69, 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 { 1163621, 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 { 3001, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 247, 40, 22, 164, 169, 107, 162, 109, 42, 245, 283, 182, 80, 134, 74, 144, 100, 345, 165, 197, 314, 99, 6, 228, 170, 275, 127, 259, 73, 54, 309, 280, 72, 342, 116, 181, 88, 258, 61, 85, 166, 233, 184, 151, 24, 19, 13, 38, 251, 288, 335, 242, 57, 329, 137, 249, 203, 246, 210, 238, 317, 310, 95, 55, 35, 323, 65, 102, 250, 192, 70, 124, 267, 227, 186, 346, 244, 8, 139, 331, 199, 101, 215, 76, 58, 14, 112, 69, 214, 119, 201, 193, 304, 46, 324, 271, 343, 90, 63, 240, 113, 305, 319, 308, 177, 294, 21, 243, 43, 106, 185, 37, 232, 56, 167, 231, 219, 28, 297, 25, 133, 71, 2, 221, 218, 152, 209, 131, 313, 176, 216, 129, 47, 91, 135, 89, 341, 225, 334, 301, 121, 204, 105, 136, 23, 200, 277, 264, 51, 332, 279, 17, 75, 126, 290, 138, 132, 125, 60, 281, 81, 12, 114, 266, 316, 172, 15, 300, 122, 328, 87, 274, 265, 278, 117, 59, 260, 96, 252, 196, 174, 110, 202, 338, 142, 336, 330, 98, 268, 220, 306, 115, 7, 39, 18, 254, 67, 269, 10, 195, 48, 41, 289, 29, 208, 303, 205, 141, 223, 83, 226, 198, 27, 171, 175, 211, 312, 212, 326, 140, 4, 66, 282, 92, 111, 188, 263, 31, 68, 130, 108, 253, 79, 224, 235, 311, 270, 293, 52, 49, 50, 16, 255, 302, 97, 104, 318, 82, 206, 163, 262, 84, 295, 147, 230, 103, 77, 256, 145, 179, 11, 189, 78, 168, 190, 120, 94, 159, 44, 327, 178, 307, 344, 123, 320, 291, 157, 285, 9, 315, 261, 257, 237, 62, 276, 154, 321, 333, 146, 286, 207, 213, 150, 118, 298, 5, 160, 45, 234, 143, 339, 86, 217, 229, 36, 248, 161, 194, 155, 180, 53, 292, 158, 287, 273, 191, 296, 173, 236, 128, 299, 26, 30, 34, 148, 153, 337, 241, 222, 187, 3, 284, 149, 325, 93, 322, 33, 239, 340, 64, 20, 183, 32, 272, 156 } } } } }, 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 { "38", "1 -0.33", "10 -0.57", "11 -0.62", "12 0.91", "13 0.28", "14 0.54", "15 0.28", "16 0.28", "17 0.28", "18 0.11", "19 0.04", "2 -0.56", "20 0.23", "21 0.41", "22 0.47", "23 0.37", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.13", "3 -0.68", "36 0.4", "37 0.4", "38 0.15", "39 0.4", "4 -0.68", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.68", "6 -0.52", "7 -0.52", "8 0.05", "9 -0.57" } }, { 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 { "17", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "3 10 11 22 cation", "3 8 9 19 cation", "5 2 13 14 15 16 rings", "5 8 9 18 19 20 rings", "6 10 11 18 20 21 22 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }