PC-Compounds ::= { { id { id cid 65277021 }, 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 }, element { s, n, n, n, 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, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 4, 10, 5, 10, 22, 10, 11, 11, 6, 7, 19, 9, 20, 21, 12, 13, 11, 14, 15, 23, 24, 25, 26, 16, 27, 17, 28, 29, 30, 31, 32, 33, 34, 18, 35, 18, 36, 37 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 19, 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 }, conformers { { x { { 2005, 10, -3 }, { -3407, 10, -4 }, { 14489, 10, -4 }, { 3222, 10, -3 }, { -12921, 10, -4 }, { -23418, 10, -4 }, { -19246, 10, -4 }, { 35645, 10, -4 }, { -17149, 10, -4 }, { 9278, 10, -4 }, { 27324, 10, -4 }, { -21353, 10, -4 }, { -2296, 10, -3 }, { 38603, 10, -4 }, { 2969, 10, -3 }, { -27176, 10, -4 }, { -28782, 10, -4 }, { -30889, 10, -4 }, { -7505, 10, -4 }, { -29378, 10, -4 }, { -30421, 10, -4 }, { -6514, 10, -4 }, { 45392, 10, -4 }, { -1094, 10, -3 }, { -24995, 10, -4 }, { -10963, 10, -4 }, { -18779, 10, -4 }, { -21384, 10, -4 }, { 43314, 10, -4 }, { 45376, 10, -4 }, { 29396, 10, -4 }, { 36492, 10, -4 }, { 27987, 10, -4 }, { 20085, 10, -4 }, { -28863, 10, -4 }, { -31678, 10, -4 }, { -35432, 10, -4 } }, y { { 1587, 10, -3 }, { 16204, 10, -4 }, { 1647, 10, -4 }, { 5576, 10, -4 }, { 12325, 10, -4 }, { 23379, 10, -4 }, { -925, 10, -4 }, { -10828, 10, -4 }, { 36758, 10, -4 }, { 10815, 10, -4 }, { -886, 10, -4 }, { -4106, 10, -4 }, { -9943, 10, -4 }, { -701, 10, -3 }, { -25106, 10, -4 }, { -16305, 10, -4 }, { -22142, 10, -4 }, { -25323, 10, -4 }, { 11082, 10, -4 }, { 24723, 10, -4 }, { 20399, 10, -4 }, { 22892, 10, -4 }, { -1141, 10, -3 }, { 35808, 10, -4 }, { 44101, 10, -4 }, { 40755, 10, -4 }, { 2765, 10, -4 }, { -7575, 10, -4 }, { 2866, 10, -4 }, { -14273, 10, -4 }, { -6658, 10, -4 }, { -32295, 10, -4 }, { -28269, 10, -4 }, { -25545, 10, -4 }, { -18765, 10, -4 }, { -29162, 10, -4 }, { -34817, 10, -4 } }, z { { 1815, 10, -3 }, { 4724, 10, -4 }, { -207, 10, -3 }, { 13049, 10, -4 }, { -5509, 10, -4 }, { -7548, 10, -4 }, { -1763, 10, -4 }, { -4523, 10, -4 }, { -11284, 10, -4 }, { 5784, 10, -4 }, { 2468, 10, -4 }, { 11653, 10, -4 }, { -11734, 10, -4 }, { -19226, 10, -4 }, { -4105, 10, -4 }, { 15099, 10, -4 }, { -8291, 10, -4 }, { 5126, 10, -4 }, { -1499, 10, -3 }, { 1571, 10, -4 }, { -15451, 10, -4 }, { 11725, 10, -4 }, { 527, 10, -4 }, { -20249, 10, -4 }, { -13378, 10, -4 }, { -3193, 10, -4 }, { 19664, 10, -4 }, { -22222, 10, -4 }, { -1977, 10, -3 }, { -2384, 10, -3 }, { -25155, 10, -4 }, { -8789, 10, -4 }, { 6245, 10, -4 }, { -936, 10, -3 }, { 25542, 10, -4 }, { -16055, 10, -4 }, { 7807, 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 "03E40C5D00000001" }, { 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 { 296953, 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 { 35752, 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 { "107951 10 17391093451093701043", "11322862 65 18263921030224337125", "11582403 64 16038494144987221152", "12202030 40 18343862225448831424", "12363563 72 17971176260939252099", "12500047 106 18120366567229767380", "12553582 1 18189906485613979995", "12596599 1 17632588179137208918", "12714826 92 18341347595116612238", "12841375 5 17395597424530542441", "13296908 3 18273494568061326042", "13533116 47 17559400365024979203", "13681431 1 17754454874289974165", "14022347 108 18113888386695541977", "14115302 16 18048600309634760972", "14787075 74 14538010796011734233", "15422964 175 18193555794940203075", "16752209 62 17969207976623374757", "1813 80 18189623924326788267", "19049666 15 18341320094420007944", "19766037 51 18264222442070178266", "20361792 2 18191585470160906379", "20645476 183 17753335261782313701", "20645477 70 17774993622267535214", "20711985 344 18187915167172008905", "21524375 3 17759229705439226285", "21665056 4 18047468916111390221", "23419403 2 13099066657092215973", "23526113 38 17987212491848704088", "23557571 272 18261659467612845484", "23559900 14 18338503184648647072", "2748010 2 18201707445288907436", "3082319 5 14490737014149663731", "3084891 72 17619620285690716880", "5262128 65 17822579416160585268", "57210444 14 17832425293742792509", "576247 118 18043264619933247289", "6049 1 18272651251243591800", "7097593 13 17273992396017845963", "7615 1 16877937218446275820", "81228 2 18334563655956082233", "84936 31 17402048293763754633", "9709674 26 18341314631137334708" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35934, 10, -2 }, { 679, 10, -2 }, { 347, 10, -2 }, { 164, 10, -2 }, { 437, 10, -2 }, { 15, 10, -1 }, { 17, 10, -2 }, { -397, 10, -2 }, { -96, 10, -2 }, { -268, 10, -2 }, { -86, 10, -2 }, { 51, 10, -2 }, { 2, 10, -1 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 729446, 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 { 2122, 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, 189, 82, 298, 119, 207, 255, 214, 294, 270, 179, 176, 80, 71, 185, 316, 186, 152, 145, 287, 260, 304, 172, 25, 125, 130, 313, 110, 107, 169, 190, 281, 199, 319, 143, 221, 311, 261, 317, 296, 52, 239, 284, 201, 196, 166, 250, 120, 187, 70, 276, 271, 273, 39, 290, 63, 288, 257, 289, 282, 235, 69, 227, 226, 310, 246, 121, 178, 32, 272, 249, 256, 154, 75, 122, 79, 45, 35, 171, 285, 140, 118, 262, 177, 247, 291, 22, 213, 202, 299, 314, 231, 193, 293, 305, 243, 66, 17, 318, 301, 251, 54, 200, 37, 195, 27, 220, 97, 275, 259, 208, 267, 53, 150, 238, 248, 216, 64, 175, 109, 209, 90, 254, 104, 137, 302, 274, 180, 56, 280, 265, 263, 315, 165, 134, 266, 29, 155, 258, 236, 106, 151, 240, 100, 205, 6, 309, 174, 286, 78, 242, 133, 58, 144, 83, 192, 300, 173, 306, 279, 131, 65, 297, 292, 161, 295, 61, 149, 320, 158, 253, 278, 268, 234, 211, 321, 36, 81, 94, 210, 89, 283, 129, 312, 51, 148, 230, 127, 241, 34, 101, 217, 48, 112, 117, 91, 183, 228, 47, 212, 92, 219, 57, 114, 215, 141, 224, 15, 225, 10, 269, 308, 68, 55, 20, 232, 244, 108, 237, 7, 96, 206, 111, 46, 62, 60, 135, 72, 307, 229, 160, 31, 188, 303, 132, 24, 59, 88, 164, 33, 197, 136, 277, 99, 23, 233, 203, 162, 50, 191, 194, 87, 43, 73, 86, 222, 123, 126, 264, 147, 167, 40, 30, 8, 142, 28, 102, 116, 113, 204, 153, 252, 21, 77, 198, 159, 103, 124, 14, 157, 67, 182, 218, 181, 84, 19, 44, 49, 245, 168, 223, 184, 170, 11, 76, 128, 156, 2, 105, 41, 13, 38, 93, 18, 115, 16, 26, 12, 42, 98, 4, 3, 95, 9, 138, 139, 85, 163, 74, 5, 146 } } } } }, 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 { "20", "1 0.18", "10 0.46", "11 0.34", "12 -0.15", "13 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.85", "22 0.4", "27 0.15", "28 0.15", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "4 -0.51", "5 0.51", "7 -0.14", "8 0.18" } }, { 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 { 5, 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 { "7", "1 2 donor", "1 9 hydrophobe", "3 2 3 10 cation", "3 3 4 11 cation", "3 8 14 15 hydrophobe", "5 1 3 4 10 11 rings", "6 7 12 13 16 17 18 rings" } } }, count { heavy-atom 18, 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 3 } } }