PC-Compounds ::= { { id { id cid 15602996 }, 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 { cl, cl, s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 17, 23, 5, 6, 8, 10, 13, 24, 14, 14, 27, 11, 13, 15, 11, 25, 26, 14, 17, 18, 16, 19, 28, 20, 29, 21, 22, 30, 20, 31, 32, 23, 33, 23, 34, 35, 36, 37 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 3, lbottom 25, right 11, rtop 26, rbottom 9, parity opposite, type planar } }, 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 { { 15537, 10, -4 }, { 64319, 10, -4 }, { -3206, 10, -4 }, { -35845, 10, -4 }, { 484, 10, -4 }, { -7642, 10, -4 }, { 13525, 10, -4 }, { 10446, 10, -4 }, { -29313, 10, -4 }, { -15289, 10, -4 }, { -19198, 10, -4 }, { 286, 10, -2 }, { -37267, 10, -4 }, { 17004, 10, -4 }, { -3098, 10, -3 }, { -46888, 10, -4 }, { 287, 10, -2 }, { 39189, 10, -4 }, { -406, 10, -2 }, { -48553, 10, -4 }, { 39816, 10, -4 }, { 50302, 10, -4 }, { 50616, 10, -4 }, { -43756, 10, -4 }, { -19485, 10, -4 }, { -14686, 10, -4 }, { 1356, 10, -3 }, { -24849, 10, -4 }, { -53116, 10, -4 }, { 39094, 10, -4 }, { -41872, 10, -4 }, { -56034, 10, -4 }, { 40078, 10, -4 }, { 58651, 10, -4 }, { -54406, 10, -4 }, { -41608, 10, -4 }, { -41277, 10, -4 } }, y { { 21457, 10, -4 }, { 21182, 10, -4 }, { -27254, 10, -4 }, { 5066, 10, -4 }, { -36025, 10, -4 }, { -33107, 10, -4 }, { -8568, 10, -4 }, { -17261, 10, -4 }, { 3547, 10, -4 }, { -16349, 10, -4 }, { -6501, 10, -4 }, { -1279, 10, -4 }, { 8975, 10, -4 }, { -9157, 10, -4 }, { 7731, 10, -4 }, { 18584, 10, -4 }, { 12504, 10, -4 }, { -8359, 10, -4 }, { 17341, 10, -4 }, { 22768, 10, -4 }, { 19493, 10, -4 }, { -137, 10, -3 }, { 12556, 10, -4 }, { -5974, 10, -4 }, { -17819, 10, -4 }, { -5759, 10, -4 }, { -16751, 10, -4 }, { 387, 10, -3 }, { 22867, 10, -4 }, { -19205, 10, -4 }, { 20634, 10, -4 }, { 3026, 10, -3 }, { 30354, 10, -4 }, { -6906, 10, -4 }, { -3525, 10, -4 }, { -14904, 10, -4 }, { -8069, 10, -4 } }, z { { 1038, 10, -3 }, { -12322, 10, -4 }, { 1226, 10, -4 }, { -2159, 10, -3 }, { 12241, 10, -4 }, { -11342, 10, -4 }, { 19466, 10, -4 }, { -2067, 10, -4 }, { 149, 10, -3 }, { 6838, 10, -4 }, { -1499, 10, -4 }, { 2844, 10, -4 }, { -8603, 10, -4 }, { 7742, 10, -4 }, { 14692, 10, -4 }, { -5491, 10, -4 }, { 3682, 10, -4 }, { -2524, 10, -4 }, { 17801, 10, -4 }, { 7711, 10, -4 }, { -103, 10, -3 }, { -7235, 10, -4 }, { -6488, 10, -4 }, { -25923, 10, -4 }, { 16714, 10, -4 }, { -11373, 10, -4 }, { -11854, 10, -4 }, { 22795, 10, -4 }, { -13298, 10, -4 }, { -3109, 10, -4 }, { 28073, 10, -4 }, { 10131, 10, -4 }, { -457, 10, -4 }, { -11453, 10, -4 }, { -25288, 10, -4 }, { -19971, 10, -4 }, { -36365, 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 "00EE153400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 705267, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35541, 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 { "10498660 4 18187071884296885428", "105312 117 18338809995521145654", "12363563 72 10879989176969217257", "12788726 201 18121485019542811579", "12892183 10 15068620444431359347", "13583140 156 16153419567293389341", "13944108 23 17906455420078579841", "14790565 3 18339373958997899120", "14848178 5 11600003219910268492", "14950920 106 13334735777805673964", "15342168 16 18338517418365165433", "15352361 1 9799687082424558537", "17349148 13 11167945783769494348", "17780758 139 12324235074906032181", "193927 3 12175626208804002012", "20775438 99 16336902932489702791", "22907989 373 18056755653450144351", "23402655 69 18411425046655550404", "23559900 14 18343591755196379570", "2637199 183 18411984632837195962", "2838139 119 18334573521390173956", "3459 83 18058738975069107614", "350125 39 18337681931040469715", "38570 142 18129119835038108313", "469060 322 16516244183907336531", "474 4 18340765919459338195", "5252454 2 18260822713562382128", "57724786 102 18114465548336984464", "6034566 193 18409730630407057357", "633830 44 18341335479003684575", "7808743 9 18261115218152323992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47304, 10, -2 }, { 128, 10, -1 }, { 338, 10, -2 }, { 177, 10, -2 }, { 777, 10, -2 }, { 232, 10, -2 }, { 59, 10, -2 }, { -1095, 10, -2 }, { 506, 10, -2 }, { -47, 10, -2 }, { -54, 10, -2 }, { -213, 10, -2 }, { 1, 10, -2 }, { -159, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 974206, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2735, 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, 187, 284, 274, 310, 161, 286, 196, 225, 239, 151, 233, 264, 291, 191, 122, 230, 68, 15, 334, 346, 140, 126, 210, 323, 215, 298, 272, 262, 115, 222, 178, 200, 38, 205, 238, 172, 255, 297, 243, 149, 237, 236, 8, 66, 81, 142, 174, 84, 329, 56, 203, 165, 248, 70, 304, 220, 139, 127, 60, 341, 317, 218, 160, 232, 217, 231, 293, 296, 106, 325, 302, 245, 91, 319, 80, 59, 64, 202, 235, 105, 207, 305, 58, 327, 73, 83, 309, 130, 173, 229, 102, 61, 52, 339, 280, 275, 214, 189, 223, 351, 86, 34, 318, 123, 125, 75, 194, 157, 119, 57, 320, 285, 30, 54, 104, 135, 175, 240, 224, 315, 228, 36, 184, 179, 204, 343, 303, 348, 261, 252, 168, 77, 65, 103, 121, 246, 227, 101, 138, 250, 72, 190, 192, 265, 300, 226, 154, 273, 93, 322, 31, 219, 276, 332, 164, 94, 162, 109, 145, 283, 144, 221, 287, 82, 345, 331, 282, 170, 183, 254, 133, 209, 337, 314, 177, 79, 163, 326, 199, 185, 208, 244, 107, 206, 211, 141, 294, 114, 4, 347, 62, 96, 234, 212, 313, 69, 159, 268, 134, 16, 180, 100, 198, 257, 216, 95, 281, 169, 85, 213, 90, 292, 182, 328, 10, 181, 44, 271, 350, 23, 87, 117, 299, 295, 241, 128, 143, 308, 55, 131, 269, 147, 21, 344, 290, 99, 193, 63, 307, 267, 279, 111, 270, 88, 321, 316, 150, 171, 110, 311, 71, 19, 263, 251, 153, 188, 301, 258, 124, 156, 336, 22, 41, 259, 349, 278, 113, 74, 289, 288, 266, 51, 27, 247, 158, 253, 340, 312, 249, 260, 12, 7, 129, 120, 242, 108, 338, 330, 148, 335, 324, 6, 49, 32, 166, 342, 176, 186, 98, 118, 333, 112, 146, 89, 48, 5, 132, 78, 18, 26, 97, 76, 29, 11, 2, 256, 137, 46, 167, 53, 3, 20, 42, 35, 25, 37, 152, 136, 352, 40, 92, 17, 201, 24, 306, 28, 197, 155, 195, 116, 39, 67, 13, 33, 50, 45, 277, 43, 14, 47, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 -0.17", "11 -0.18", "12 0.09", "13 0.08", "14 0.72", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "24 0.28", "25 0.15", "26 0.15", "27 0.42", "28 0.15", "29 0.15", "3 1.45", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.79", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "6 12 17 18 21 22 23 rings", "6 9 13 15 16 19 20 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }