PC-Compounds ::= { { id { id cid 54026807 }, 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 }, element { s, s, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 6, 12, 12, 16, 11, 20, 12, 17, 15, 7, 8, 15, 9, 10, 28, 29, 30, 11, 31, 13, 32, 14, 14, 33, 34, 17, 18, 19, 21, 35, 22, 36, 23, 24, 22, 37, 38, 25, 39, 26, 40, 27, 41, 27, 42, 43 }, order { single, single, single, single, single, single, double, single, triple, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 15, 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 }, conformers { { x { { -36599, 10, -4 }, { -13511, 10, -4 }, { 12253, 10, -4 }, { -1312, 10, -3 }, { -54254, 10, -4 }, { -33571, 10, -4 }, { -20754, 10, -4 }, { -33031, 10, -4 }, { -9952, 10, -4 }, { -19892, 10, -4 }, { 1713, 10, -4 }, { -2049, 10, -3 }, { -8227, 10, -4 }, { 2575, 10, -4 }, { -45174, 10, -4 }, { 773, 10, -4 }, { -893, 10, -4 }, { 12601, 10, -4 }, { 9669, 10, -4 }, { 24876, 10, -4 }, { 22897, 10, -4 }, { 21472, 10, -4 }, { 26896, 10, -4 }, { 35564, 10, -4 }, { 39606, 10, -4 }, { 48275, 10, -4 }, { 50296, 10, -4 }, { -24884, 10, -4 }, { -42391, 10, -4 }, { -31823, 10, -4 }, { -10174, 10, -4 }, { -28199, 10, -4 }, { -7581, 10, -4 }, { 11447, 10, -4 }, { 13788, 10, -4 }, { 8665, 10, -4 }, { 32142, 10, -4 }, { 29594, 10, -4 }, { 18776, 10, -4 }, { 34044, 10, -4 }, { 41193, 10, -4 }, { 56597, 10, -4 }, { 60192, 10, -4 } }, y { { 11156, 10, -4 }, { 23591, 10, -4 }, { -23282, 10, -4 }, { 19023, 10, -4 }, { -21077, 10, -4 }, { -5671, 10, -4 }, { -1113, 10, -3 }, { -4376, 10, -4 }, { -14775, 10, -4 }, { -12444, 10, -4 }, { -19736, 10, -4 }, { 17972, 10, -4 }, { -17402, 10, -4 }, { -21051, 10, -4 }, { -14308, 10, -4 }, { 27926, 10, -4 }, { 24715, 10, -4 }, { 33749, 10, -4 }, { 27437, 10, -4 }, { -19146, 10, -4 }, { 3634, 10, -3 }, { 33233, 10, -4 }, { -6025, 10, -4 }, { -28103, 10, -4 }, { -1861, 10, -4 }, { -23939, 10, -4 }, { -10817, 10, -4 }, { 1985, 10, -4 }, { -278, 10, -4 }, { -14208, 10, -4 }, { -13938, 10, -4 }, { -9786, 10, -4 }, { -18489, 10, -4 }, { -25101, 10, -4 }, { 36193, 10, -4 }, { 25035, 10, -4 }, { 4083, 10, -3 }, { 35306, 10, -4 }, { 117, 10, -3 }, { -38336, 10, -4 }, { 8359, 10, -4 }, { -30912, 10, -4 }, { -7572, 10, -4 } }, z { { -961, 10, -4 }, { -16188, 10, -4 }, { 8991, 10, -4 }, { 9193, 10, -4 }, { -531, 10, -4 }, { 5333, 10, -4 }, { -1069, 10, -4 }, { 20695, 10, -4 }, { 6967, 10, -4 }, { -1493, 10, -3 }, { 1145, 10, -4 }, { -1618, 10, -4 }, { -20753, 10, -4 }, { -12716, 10, -4 }, { 2017, 10, -4 }, { -7558, 10, -4 }, { 5947, 10, -4 }, { -12391, 10, -4 }, { 14911, 10, -4 }, { 5072, 10, -4 }, { -331, 10, -3 }, { 10168, 10, -4 }, { 79, 10, -3 }, { 5391, 10, -4 }, { -3172, 10, -4 }, { 1429, 10, -4 }, { -2851, 10, -4 }, { 24316, 10, -4 }, { 24735, 10, -4 }, { 2544, 10, -3 }, { 1778, 10, -3 }, { -21415, 10, -4 }, { -3154, 10, -3 }, { -17511, 10, -4 }, { -22902, 10, -4 }, { 25457, 10, -4 }, { -6846, 10, -4 }, { 17081, 10, -4 }, { 584, 10, -4 }, { 8711, 10, -4 }, { -6483, 10, -4 }, { 1676, 10, -4 }, { -593, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0338623700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 791931, 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 { 40669, 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 { "10032420 55 17749383716019103376", "10190108 129 17112986717066427547", "10670039 82 18191321390456451134", "10675989 125 16327921164116324071", "1100329 8 18339366254005508833", "11578080 2 17749934662240578871", "11963148 33 17546443844747826447", "12156800 1 14144457629994671516", "12422481 6 18053686692979127665", "12592029 89 17976825612445192971", "12788726 201 17755295665271124426", "13140716 1 17978220892373832090", "138480 1 18409449210821815992", "14142880 1 17841715106282924809", "14713325 29 17838619955455426742", "14787075 74 18187370925785256427", "14955137 171 18130238106956620999", "15927050 60 17836089244248550471", "17492 54 17904738021770595005", "17980427 23 17988652857188298027", "18336668 15 18259988167600603740", "19930381 70 18047189932026157954", "20715895 44 16746201165009623988", "20771845 171 17606966380529561855", "20775438 99 17476867723334827023", "23419403 2 18187909695652472455", "23559900 14 18041559252077629827", "35225 105 17322106724169931351", "469060 322 18187934919874192592", "5265222 85 17688876762468083644", "9925002 15 17486750133850142527" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54751, 10, -2 }, { 822, 10, -2 }, { 497, 10, -2 }, { 152, 10, -2 }, { 15, 10, -1 }, { 406, 10, -2 }, { -19, 10, -2 }, { -673, 10, -2 }, { 11, 10, -1 }, { 279, 10, -2 }, { -19, 10, -2 }, { -72, 10, -2 }, { 21, 10, -2 }, { 1, 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 { 1180429, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3009, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 482, 716, 271, 164, 27, 64, 283, 140, 337, 330, 35, 357, 551, 221, 686, 158, 449, 21, 334, 486, 96, 174, 423, 670, 185, 270, 181, 558, 309, 101, 305, 421, 675, 250, 168, 53, 347, 24, 258, 152, 136, 12, 601, 118, 275, 402, 339, 32, 443, 385, 467, 80, 678, 82, 182, 293, 45, 636, 75, 422, 9, 414, 239, 354, 90, 515, 674, 8, 206, 431, 3, 67, 690, 314, 725, 156, 370, 518, 457, 57, 429, 389, 546, 510, 591, 10, 223, 494, 144, 66, 504, 125, 634, 92, 30, 344, 440, 289, 592, 91, 103, 435, 205, 300, 560, 199, 322, 321, 569, 165, 238, 434, 406, 614, 369, 567, 79, 179, 324, 604, 576, 632, 94, 47, 430, 120, 60, 340, 654, 288, 58, 682, 25, 68, 608, 114, 301, 533, 642, 508, 236, 658, 86, 377, 459, 49, 460, 395, 451, 13, 308, 307, 6, 436, 701, 245, 235, 287, 439, 2, 320, 441, 295, 196, 571, 520, 427, 36, 688, 350, 698, 383, 85, 470, 157, 539, 645, 615, 194, 426, 646, 553, 593, 151, 352, 198, 213, 7, 484, 14, 171, 594, 407, 331, 143, 325, 127, 396, 214, 77, 183, 146, 242, 433, 298, 276, 166, 626, 110, 240, 26, 299, 366, 672, 129, 413, 485, 89, 356, 603, 61, 31, 462, 20, 475, 177, 99, 511, 83, 481, 134, 477, 379, 54, 63, 579, 37, 132, 22, 5, 543, 55, 172, 519, 409, 641, 208, 225, 74, 16, 234, 202, 495, 11, 100, 38, 180, 33, 42, 232, 116, 561, 178, 468, 56, 478, 44, 95, 17, 149, 102, 135, 50, 41, 173, 19, 52, 34, 39, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.29", "10 -0.15", "11 0.08", "12 0.43", "13 -0.15", "14 -0.15", "15 0.36", "16 0.04", "17 0.23", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.17", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.56", "6 0.57", "7 -0.14", "9 -0.15" } }, { 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 { 5, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 hydrophobe", "5 2 4 12 16 17 rings", "6 16 17 18 19 21 22 rings", "6 20 23 24 25 26 27 rings", "6 7 9 10 11 13 14 rings" } } }, count { heavy-atom 27, 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 1 } } }