PC-Compounds ::= { { id { id cid 443391 }, 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 }, element { f, f, f, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 19, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31 }, aid2 { 20, 20, 20, 18, 25, 26, 12, 13, 18, 18, 21, 41, 23, 25, 27, 31, 11, 12, 32, 33, 13, 14, 34, 35, 15, 16, 36, 17, 37, 17, 19, 20, 38, 39, 40, 22, 23, 24, 42, 43, 25, 44, 27, 28, 29, 30, 45, 46, 47, 48, 31, 49, 50 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, 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, 50 }, conformers { { x { { -39871, 10, -4 }, { -5821, 10, -3 }, { -58672, 10, -4 }, { -691, 10, -3 }, { 55378, 10, -4 }, { -21961, 10, -4 }, { 1081, 10, -4 }, { 33674, 10, -4 }, { 65546, 10, -4 }, { -40581, 10, -4 }, { -44942, 10, -4 }, { -25327, 10, -4 }, { -34058, 10, -4 }, { -57994, 10, -4 }, { -36092, 10, -4 }, { -60103, 10, -4 }, { -49223, 10, -4 }, { -9031, 10, -4 }, { -74123, 10, -4 }, { -51438, 10, -4 }, { 15105, 10, -4 }, { 23838, 10, -4 }, { 20416, 10, -4 }, { 37547, 10, -4 }, { 41916, 10, -4 }, { 59342, 10, -4 }, { 61663, 10, -4 }, { 60984, 10, -4 }, { 59973, 10, -4 }, { 6497, 10, -3 }, { 67104, 10, -4 }, { -44333, 10, -4 }, { -43857, 10, -4 }, { -2118, 10, -3 }, { -20699, 10, -4 }, { -66292, 10, -4 }, { -2781, 10, -3 }, { -81414, 10, -4 }, { -76291, 10, -4 }, { -75851, 10, -4 }, { -1681, 10, -4 }, { 20128, 10, -4 }, { 14634, 10, -4 }, { 44541, 10, -4 }, { 59231, 10, -4 }, { 49438, 10, -4 }, { 63407, 10, -4 }, { 65849, 10, -4 }, { 66365, 10, -4 }, { 70223, 10, -4 } }, y { { 32534, 10, -4 }, { 29867, 10, -4 }, { 29409, 10, -4 }, { 232, 10, -3 }, { -10265, 10, -4 }, { -15345, 10, -4 }, { -19497, 10, -4 }, { -2082, 10, -4 }, { 22783, 10, -4 }, { -31052, 10, -4 }, { -16776, 10, -4 }, { -29772, 10, -4 }, { -803, 10, -3 }, { -12082, 10, -4 }, { 5697, 10, -4 }, { 1697, 10, -4 }, { 10519, 10, -4 }, { -9804, 10, -4 }, { 6854, 10, -4 }, { 25305, 10, -4 }, { -17468, 10, -4 }, { -28245, 10, -4 }, { -4709, 10, -4 }, { -25946, 10, -4 }, { -12799, 10, -4 }, { 2958, 10, -4 }, { 9837, 10, -4 }, { 9349, 10, -4 }, { 32, 10, -2 }, { 22669, 10, -4 }, { 28877, 10, -4 }, { -36415, 10, -4 }, { -36159, 10, -4 }, { -34503, 10, -4 }, { -344, 10, -2 }, { -19077, 10, -4 }, { 12665, 10, -4 }, { -1323, 10, -4 }, { 12706, 10, -4 }, { 12988, 10, -4 }, { -2926, 10, -3 }, { -38456, 10, -4 }, { 4405, 10, -4 }, { -34233, 10, -4 }, { 4157, 10, -4 }, { 882, 10, -4 }, { 9734, 10, -4 }, { -6025, 10, -4 }, { 28021, 10, -4 }, { 39259, 10, -4 } }, z { { 276, 10, -4 }, { -10991, 10, -4 }, { 10745, 10, -4 }, { 635, 10, -4 }, { 1992, 10, -4 }, { 161, 10, -4 }, { 65, 10, -3 }, { 1526, 10, -4 }, { -9789, 10, -4 }, { -448, 10, -4 }, { -372, 10, -4 }, { -26, 10, -4 }, { -38, 10, -4 }, { -611, 10, -4 }, { 62, 10, -4 }, { -508, 10, -4 }, { -175, 10, -4 }, { 493, 10, -4 }, { -774, 10, -4 }, { -6, 10, -3 }, { 998, 10, -4 }, { 1129, 10, -4 }, { 1202, 10, -4 }, { 1461, 10, -4 }, { 1646, 10, -4 }, { 2186, 10, -4 }, { -9474, 10, -4 }, { 14295, 10, -4 }, { -22747, 10, -4 }, { 14379, 10, -4 }, { 2177, 10, -4 }, { 8322, 10, -4 }, { -9555, 10, -4 }, { 895, 10, -3 }, { -8818, 10, -4 }, { -874, 10, -4 }, { 322, 10, -4 }, { -1086, 10, -4 }, { 8216, 10, -4 }, { -967, 10, -3 }, { 518, 10, -4 }, { 976, 10, -4 }, { 1121, 10, -4 }, { 1571, 10, -4 }, { 23667, 10, -4 }, { -24579, 10, -4 }, { -3084, 10, -3 }, { -23242, 10, -4 }, { 23701, 10, -4 }, { 1699, 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 "0006C3FF00000001" }, { 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 { 996914, 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 { 35608, 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 { "10 15 18259705614265244459", "10411042 1 17978508960886088335", "10454371 7 18201723951038188517", "10554248 39 18268134384251663798", "10595046 47 18409164432841597139", "10816530 145 17385721439639384967", "10835480 77 18412819170947622258", "10883706 163 18187077352160090469", "10906281 52 17749685064178945838", "11007060 377 18409454687321928379", "11297010 23 17404287509771708535", "11991303 11 16701733951338578086", "125118 31 18408039628593799208", "12539765 74 17845660236082550111", "13911987 19 16988843887004116599", "14394314 77 18341338786736002153", "14556957 393 16200165312637916976", "14790565 3 18194121815826720691", "15183329 4 18335142015909218316", "15400415 2 18410291380815431531", "15419008 145 18188756268451789808", "15684393 108 12678879299403143505", "16096371 109 15574982980284756320", "16126227 98 18341618092911353585", "16758388 162 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"Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3172, 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, 203, 237, 325, 175, 342, 143, 326, 140, 197, 137, 190, 78, 185, 162, 218, 315, 33, 312, 323, 340, 188, 155, 215, 319, 74, 211, 128, 161, 68, 301, 139, 70, 209, 214, 309, 304, 331, 130, 27, 276, 90, 330, 111, 318, 50, 196, 308, 271, 172, 252, 34, 267, 160, 147, 324, 77, 281, 37, 300, 345, 233, 264, 193, 287, 208, 122, 216, 285, 207, 299, 148, 343, 349, 251, 272, 352, 243, 184, 173, 44, 292, 246, 35, 187, 250, 86, 283, 45, 117, 320, 310, 225, 55, 235, 61, 286, 47, 329, 295, 297, 167, 260, 220, 223, 314, 163, 226, 66, 231, 298, 158, 107, 81, 333, 206, 255, 73, 159, 284, 268, 205, 146, 154, 232, 282, 132, 273, 201, 6, 71, 166, 96, 275, 341, 293, 118, 94, 170, 17, 321, 114, 198, 171, 257, 347, 43, 49, 212, 337, 131, 13, 103, 256, 344, 177, 179, 48, 75, 234, 328, 113, 165, 224, 19, 306, 7, 156, 291, 79, 311, 120, 3, 338, 195, 278, 32, 258, 40, 262, 200, 266, 316, 151, 178, 89, 115, 83, 67, 99, 104, 183, 270, 142, 85, 64, 100, 95, 294, 254, 351, 296, 245, 41, 249, 176, 42, 259, 29, 168, 238, 204, 280, 192, 2, 30, 277, 26, 112, 106, 97, 182, 52, 82, 108, 305, 123, 14, 150, 332, 53, 302, 174, 244, 9, 189, 236, 20, 288, 62, 339, 109, 274, 119, 5, 88, 327, 202, 221, 336, 124, 105, 253, 186, 279, 4, 247, 346, 25, 12, 334, 31, 125, 290, 24, 313, 229, 92, 261, 63, 317, 102, 213, 219, 76, 18, 28, 116, 84, 136, 22, 93, 129, 335, 101, 145, 110, 164, 10, 54, 169, 141, 241, 199, 80, 228, 11, 144, 191, 23, 222, 303, 307, 269, 58, 16, 60, 230, 72, 248, 149, 152, 134, 289, 239, 194, 98, 180, 38, 69, 242, 138, 181, 210, 227, 263, 121, 65, 322, 348, 21, 350, 133, 39, 157, 135, 36, 91, 8, 217, 153, 15, 59, 127, 51, 87, 126, 265, 56, 57, 240, 46 } } } } }, 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 { "40", "1 -0.34", "10 0.14", "11 -0.14", "12 0.3", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.14", "18 0.69", "19 0.14", "2 -0.34", "20 1.16", "21 0.12", "22 -0.15", "23 0.16", "24 -0.15", "25 0.39", "26 0.08", "27 0.17", "28 -0.15", "29 0.14", "3 -0.34", "30 -0.15", "31 0.16", "36 0.15", "37 0.15", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.17", "50 0.15", "6 -0.48", "7 -0.55", "8 -0.62", "9 -0.62" } }, { 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 { 66, 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 acceptor", "1 7 donor", "1 9 acceptor", "5 6 10 11 12 13 rings", "6 11 13 14 15 16 17 rings", "6 8 21 22 23 24 25 rings", "6 9 26 27 28 30 31 rings" } } }, count { heavy-atom 31, 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 2 } } }