PC-Compounds ::= { { id { id cid 34751 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { o, o, o, o, o, o, o, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 13, 22, 19, 21, 19, 23, 14, 47, 22, 25, 15, 48, 16, 49, 17, 50, 18, 51, 20, 52, 24, 54, 27, 14, 23, 33, 15, 34, 17, 35, 18, 19, 36, 22, 37, 20, 38, 39, 21, 40, 24, 41, 42, 43, 44, 45, 46, 26, 27, 53, 28, 29, 30, 55, 31, 56, 32, 57, 32, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 23, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 15, bottom 13, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 6, top 14, bottom 17, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 7, top 19, bottom 18, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 8, top 22, bottom 15, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 9, top 20, bottom 16, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 3, bottom 16, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 10, top 18, bottom 21, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 20, bottom 24, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 5, bottom 17, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 5, top 26, bottom 27, below 53, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -17391, 10, -4 }, { 25718, 10, -4 }, { 8592, 10, -4 }, { -11863, 10, -4 }, { -35763, 10, -4 }, { -33248, 10, -4 }, { 26442, 10, -4 }, { -50623, 10, -4 }, { 47799, 10, -4 }, { 60517, 10, -4 }, { 35129, 10, -4 }, { -4902, 10, -3 }, { -12571, 10, -4 }, { -1598, 10, -3 }, { -3101, 10, -3 }, { 28493, 10, -4 }, { -36352, 10, -4 }, { 43443, 10, -4 }, { 22737, 10, -4 }, { 46422, 10, -4 }, { 39761, 10, -4 }, { -31594, 10, -4 }, { 2487, 10, -4 }, { 41612, 10, -4 }, { -31636, 10, -4 }, { -17773, 10, -4 }, { -41338, 10, -4 }, { -13999, 10, -4 }, { -911, 10, -3 }, { -1203, 10, -4 }, { 3686, 10, -4 }, { 7638, 10, -4 }, { -17093, 10, -4 }, { -10666, 10, -4 }, { -36507, 10, -4 }, { 23113, 10, -4 }, { -33317, 10, -4 }, { 49222, 10, -4 }, { 26735, 10, -4 }, { 42925, 10, -4 }, { 43933, 10, -4 }, { -36266, 10, -4 }, { 6672, 10, -4 }, { 431, 10, -3 }, { 52179, 10, -4 }, { 37101, 10, -4 }, { -16559, 10, -4 }, { -29642, 10, -4 }, { 31146, 10, -4 }, { -53704, 10, -4 }, { 57281, 10, -4 }, { 63698, 10, -4 }, { -3144, 10, -3 }, { 25754, 10, -4 }, { -20738, 10, -4 }, { -12087, 10, -4 }, { 1876, 10, -4 }, { 10583, 10, -4 }, { 17612, 10, -4 } }, y { { 4546, 10, -4 }, { 19, 10, -4 }, { 13767, 10, -4 }, { 3994, 10, -3 }, { -7138, 10, -4 }, { 40541, 10, -4 }, { 2472, 10, -3 }, { 16942, 10, -4 }, { 5759, 10, -4 }, { -471, 10, -3 }, { -12623, 10, -4 }, { -38268, 10, -4 }, { 15837, 10, -4 }, { 28744, 10, -4 }, { 29676, 10, -4 }, { 11891, 10, -4 }, { 16758, 10, -4 }, { 8698, 10, -4 }, { 12165, 10, -4 }, { -3475, 10, -4 }, { -2066, 10, -4 }, { 4486, 10, -4 }, { 14115, 10, -4 }, { -14601, 10, -4 }, { -19008, 10, -4 }, { -22745, 10, -4 }, { -29778, 10, -4 }, { -19774, 10, -4 }, { -29072, 10, -4 }, { -23225, 10, -4 }, { -32523, 10, -4 }, { -29599, 10, -4 }, { 15857, 10, -4 }, { 29303, 10, -4 }, { 32071, 10, -4 }, { 4636, 10, -4 }, { 16112, 10, -4 }, { 17421, 10, -4 }, { 20711, 10, -4 }, { -12553, 10, -4 }, { 6443, 10, -4 }, { 4295, 10, -4 }, { 22301, 10, -4 }, { 4637, 10, -4 }, { -16673, 10, -4 }, { -2337, 10, -3 }, { 39566, 10, -4 }, { 48557, 10, -4 }, { 3131, 10, -3 }, { 856, 10, -3 }, { 3642, 10, -4 }, { 3269, 10, -4 }, { -17299, 10, -4 }, { -10796, 10, -4 }, { -14925, 10, -4 }, { -31389, 10, -4 }, { -20958, 10, -4 }, { -37462, 10, -4 }, { -32261, 10, -4 } }, z { { -4747, 10, -4 }, { -8852, 10, -4 }, { -971, 10, -4 }, { -12368, 10, -4 }, { 3639, 10, -4 }, { 707, 10, -3 }, { 18062, 10, -4 }, { 4024, 10, -4 }, { 25297, 10, -4 }, { 1543, 10, -4 }, { -31373, 10, -4 }, { 1364, 10, -4 }, { -12055, 10, -4 }, { -457, 10, -3 }, { -1929, 10, -4 }, { 12151, 10, -4 }, { 4257, 10, -4 }, { 12015, 10, -4 }, { -2008, 10, -4 }, { 3259, 10, -4 }, { -10449, 10, -4 }, { -3517, 10, -4 }, { -13775, 10, -4 }, { -18942, 10, -4 }, { -2951, 10, -4 }, { 1759, 10, -4 }, { -526, 10, -4 }, { 14752, 10, -4 }, { -7006, 10, -4 }, { 19102, 10, -4 }, { -2654, 10, -4 }, { 104, 10, -2 }, { -22063, 10, -4 }, { 5004, 10, -4 }, { -11115, 10, -4 }, { 1837, 10, -3 }, { 1478, 10, -3 }, { 872, 10, -3 }, { -7635, 10, -4 }, { 8328, 10, -4 }, { -16006, 10, -4 }, { -13462, 10, -4 }, { -19739, 10, -4 }, { -18975, 10, -4 }, { -20858, 10, -4 }, { -1418, 10, -3 }, { -20875, 10, -4 }, { 2909, 10, -4 }, { 12676, 10, -4 }, { 7878, 10, -4 }, { 2485, 10, -3 }, { -3015, 10, -4 }, { -13811, 10, -4 }, { -29541, 10, -4 }, { 21752, 10, -4 }, { -17191, 10, -4 }, { 29267, 10, -4 }, { -9435, 10, -4 }, { 13777, 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 "000087BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 866401, 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 { 111789, 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 { "12156800 1 14858431213170134378", "12422481 6 17753875131146041338", "12788726 201 18190469456841634772", "13004483 165 18121767598309402921", "13140716 1 18337109076956176205", "13402501 40 18343306942407802422", "13642711 20 17058621093319266187", "13726171 33 17681594520868270412", "14178342 30 18335979796588045517", "14251757 17 18059296465923780410", "14725015 67 18339074994597607538", "14955137 171 17976259359657484475", "23559900 14 18341620325714676996", "3052486 1 18186525397359291598", "3298306 158 18120931702989284924", "338550 245 17897170126523661414", "508706 21 18411983546316166526", "5265222 85 18337123328137199502", "59755656 215 18409445861221903791", "6004065 56 17764574818104029631", "602551 16 18335134281163494760", "653340 110 18411129238750370546" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 589, 10, 0 }, { 1022, 10, -2 }, { 509, 10, -2 }, { 182, 10, -2 }, { 64, 10, -1 }, { 54, 10, -2 }, { -21, 10, -2 }, { -58, 10, -2 }, { 91, 10, -2 }, { -677, 10, -2 }, { 17, 10, -2 }, { 268, 10, -2 }, { -24, 10, -2 }, { 13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1233745, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3247, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 565, 551, 531, 259, 497, 99, 32, 116, 132, 222, 98, 79, 33, 433, 147, 7, 167, 77, 25, 261, 567, 179, 585, 468, 121, 158, 552, 168, 271, 142, 89, 399, 347, 553, 453, 137, 75, 118, 489, 234, 4, 11, 9, 302, 479, 435, 27, 571, 152, 69, 516, 249, 278, 344, 87, 311, 197, 265, 237, 246, 111, 324, 452, 38, 39, 282, 580, 130, 561, 48, 127, 101, 8, 187, 502, 29, 199, 374, 617, 86, 134, 420, 12, 180, 498, 178, 136, 47, 181, 68, 196, 411, 185, 56, 529, 28, 175, 508, 192, 611, 15, 73, 438, 93, 57, 103, 456, 161, 96, 322, 84, 184, 566, 455, 131, 16, 34, 42, 597, 95, 285, 58, 133, 2, 484, 102, 608, 270, 61, 51, 299, 601, 45, 582, 13, 109, 310, 71, 157, 50, 64, 6, 306, 20, 206, 394, 253, 457, 329, 62, 535, 536, 478, 46, 19, 538, 37, 418, 31, 215, 275, 362, 164, 216, 264, 355, 104, 250, 544, 318, 154, 3, 440, 70, 283, 198, 487, 530, 82, 30, 24, 336, 390, 217, 139, 603, 369, 277 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.56", "10 -0.68", "11 -0.68", "12 -0.56", "13 0.28", "14 0.28", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.56", "2 -0.56", "20 0.28", "21 0.28", "22 0.56", "23 0.28", "24 0.28", "25 0.62", "26 -0.14", "27 0.36", "28 -0.15", "29 -0.15", "3 -0.56", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.68", "47 0.4", "48 0.4", "49 0.4", "5 -0.56", "50 0.4", "51 0.4", "52 0.4", "54 0.4", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 94, 10, -1 } }, { 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 { "22", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 1 13 14 15 17 22 rings", "6 2 16 18 19 20 21 rings", "6 26 28 29 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 11, atom-chiral-def 10, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }