PC-Compounds ::= { { id { id cid 5213 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 33, 35, 35, 35 }, aid2 { 11, 16, 12, 17, 13, 25, 15, 48, 20, 51, 22, 28, 52, 30, 35, 32, 53, 34, 54, 12, 18, 36, 20, 37, 14, 15, 38, 19, 21, 22, 39, 17, 19, 23, 26, 27, 40, 41, 42, 23, 43, 24, 44, 25, 28, 29, 30, 45, 31, 46, 33, 32, 47, 34, 34, 49, 33, 50, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 12, bottom 18, below 36, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 20, below 37, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 14, bottom 15, below 38, parity any, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 22, below 39, 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 }, conformers { { x { { 20982, 10, -4 }, { 22272, 10, -4 }, { -35476, 10, -4 }, { -25869, 10, -4 }, { 46359, 10, -4 }, { -5198, 10, -3 }, { -74027, 10, -4 }, { 64141, 10, -4 }, { -75019, 10, -4 }, { 77198, 10, -4 }, { 32302, 10, -4 }, { 33859, 10, -4 }, { -27229, 10, -4 }, { -13916, 10, -4 }, { -33915, 10, -4 }, { 9956, 10, -4 }, { 10563, 10, -4 }, { 44289, 10, -4 }, { -2264, 10, -4 }, { 45885, 10, -4 }, { -13348, 10, -4 }, { -47207, 10, -4 }, { -111, 10, -3 }, { -54462, 10, -4 }, { -48232, 10, -4 }, { 48782, 10, -4 }, { 50845, 10, -4 }, { -67508, 10, -4 }, { -55219, 10, -4 }, { 59834, 10, -4 }, { 61899, 10, -4 }, { -68258, 10, -4 }, { -74371, 10, -4 }, { 66394, 10, -4 }, { 73849, 10, -4 }, { 30264, 10, -4 }, { 3449, 10, -3 }, { -25502, 10, -4 }, { -35899, 10, -4 }, { -264, 10, -3 }, { 44898, 10, -4 }, { 55357, 10, -4 }, { -22339, 10, -4 }, { -741, 10, -4 }, { 43703, 10, -4 }, { 47462, 10, -4 }, { -50483, 10, -4 }, { -30072, 10, -4 }, { 66916, 10, -4 }, { -84537, 10, -4 }, { 47587, 10, -4 }, { -82945, 10, -4 }, { -83876, 10, -4 }, { 80433, 10, -4 }, { 76303, 10, -4 }, { 69823, 10, -4 }, { 82982, 10, -4 } }, y { { 1314, 10, -4 }, { -27146, 10, -4 }, { -4419, 10, -4 }, { 3347, 10, -4 }, { -38294, 10, -4 }, { 10337, 10, -4 }, { 15543, 10, -4 }, { 22283, 10, -4 }, { 4864, 10, -4 }, { 27964, 10, -4 }, { -6576, 10, -4 }, { -18702, 10, -4 }, { 351, 10, -4 }, { -6853, 10, -4 }, { -1962, 10, -4 }, { -6294, 10, -4 }, { -20095, 10, -4 }, { 2657, 10, -4 }, { 365, 10, -4 }, { -27417, 10, -4 }, { -20698, 10, -4 }, { 5265, 10, -4 }, { -27336, 10, -4 }, { 5562, 10, -4 }, { 555, 10, -4 }, { 8319, 10, -4 }, { 5498, 10, -4 }, { 1053, 10, -3 }, { 201, 10, -4 }, { 16827, 10, -4 }, { 14004, 10, -4 }, { 5116, 10, -4 }, { 10312, 10, -4 }, { 19669, 10, -4 }, { 14909, 10, -4 }, { -10035, 10, -4 }, { -1568, 10, -3 }, { 11107, 10, -4 }, { -12554, 10, -4 }, { 11145, 10, -4 }, { -31587, 10, -4 }, { -21991, 10, -4 }, { -26505, 10, -4 }, { -38115, 10, -4 }, { 6241, 10, -4 }, { 1155, 10, -4 }, { -3814, 10, -4 }, { 1013, 10, -4 }, { 16132, 10, -4 }, { 14132, 10, -4 }, { -34654, 10, -4 }, { 18417, 10, -4 }, { 865, 10, -3 }, { 28755, 10, -4 }, { 20572, 10, -4 }, { 517, 10, -3 }, { 13568, 10, -4 } }, z { { 4093, 10, -4 }, { -4, 10, -4 }, { 7472, 10, -4 }, { -27223, 10, -4 }, { -6695, 10, -4 }, { -27083, 10, -4 }, { -14363, 10, -4 }, { -15369, 10, -4 }, { 31867, 10, -4 }, { 8506, 10, -4 }, { 8166, 10, -4 }, { -1158, 10, -4 }, { -3278, 10, -4 }, { -2267, 10, -4 }, { -1684, 10, -3 }, { 1323, 10, -4 }, { -56, 10, -3 }, { 8226, 10, -4 }, { 324, 10, -4 }, { 2355, 10, -4 }, { -3876, 10, -4 }, { -17003, 10, -4 }, { -3007, 10, -4 }, { -4151, 10, -4 }, { 7304, 10, -4 }, { -3702, 10, -4 }, { 20203, 10, -4 }, { -3501, 10, -4 }, { 19385, 10, -4 }, { -3651, 10, -4 }, { 20254, 10, -4 }, { 20054, 10, -4 }, { 8644, 10, -4 }, { 8326, 10, -4 }, { -22771, 10, -4 }, { 18405, 10, -4 }, { -11705, 10, -4 }, { -1739, 10, -4 }, { -18846, 10, -4 }, { 1678, 10, -4 }, { 12429, 10, -4 }, { 1703, 10, -4 }, { -5745, 10, -4 }, { -433, 10, -3 }, { -13085, 10, -4 }, { 29571, 10, -4 }, { 28312, 10, -4 }, { -35677, 10, -4 }, { 29655, 10, -4 }, { 9243, 10, -4 }, { -15628, 10, -4 }, { -11762, 10, -4 }, { 30521, 10, -4 }, { 17645, 10, -4 }, { -31796, 10, -4 }, { -25733, 10, -4 }, { -16889, 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 "0000145D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1172913, 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 { 86363, 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 17676488362850686641", "10319926 262 16443621290473820423", "10554248 39 18059284366605522630", "10906281 52 17775569736523020047", "11146346 171 17530977852298036954", "11273773 42 17775283889200777089", "11411753 29 17896606085358455294", "1200032 147 18410578401238142938", "12013929 112 15625401038183878649", "12098696 120 18260833705285766652", "12236239 1 17417801808941226527", "13383665 225 18042702765408451366", "13726171 33 17973733760184409056", "14118638 360 18200300134867411079", "14294032 229 18190468340430271566", "14840074 17 18131630063429704285", "14849402 71 18130788997185311865", "15081414 286 18410572877514333492", "15183329 4 15626229013156476157", "15188451 53 13695584472991852563", "15276724 80 18060417971974078177", "15326921 28 15070565404104283469", "15392192 104 18261969534577158259", "15519825 34 14851607729960717449", "15530120 55 15337694188570702320", "15685185 35 18129662048911017928", "1577012 14 17418094296102957387", "20105231 36 15697996384450799143", "21033648 29 17895470324597026047", "21033650 10 15482401897280676435", "21315764 119 15195573411386409124", "21344244 78 12324237287658676502", "21814621 53 17096634418705515353", "23081809 10 17489297565037231855", "23522609 53 17418101996720960545", "23576562 1 16558172930884099089", "249057 25 17202765882383910083", "25269216 80 16558462102267442485", "3504750 166 13046485533061306347", "3610482 184 17489584580463563703", "38570 142 17704080594312478035", "394071 54 18412543223747308968", "397830 11 16370719331576910104", "3986486 107 17346610707454934400", "4073 2 18409445912350749723", "4093350 32 17703799093834931166", "4112364 45 17896330275607301340", "4403749 210 18187081776751683115", "44317340 157 18411702063182291502", "49967989 163 16557884867421756053", "50009960 94 10661896614086570796", "504579 68 17346877840638505820", "504843 32 18340481274745009703", "5080951 261 16588295117326785763", "5104073 3 16878493528100585657", "5109719 28 17967538981869386480", "513532 50 15554152754166899274", "5364581 5 17385729153179414357", "5758199 1 18201441389471357363", "58083652 198 18269830931141032737", "59682541 52 16702031863983083836", "6201320 82 17058106394432526617", "6608658 132 16988848250711755417", "9953998 17 16443058388445631845", "9961470 85 17770771613682363208", "9962374 69 18269540664256601374" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66159, 10, -2 }, { 2452, 10, -2 }, { 28, 10, -1 }, { 225, 10, -2 }, { 582, 10, -2 }, { 224, 10, -2 }, { -23, 10, -2 }, { -1922, 10, -2 }, { 355, 10, -2 }, { -634, 10, -2 }, { -21, 10, -2 }, { 246, 10, -2 }, { -121, 10, -2 }, { -2, 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 { 1473353, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3495, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 388, 413, 116, 289, 327, 206, 249, 553, 27, 576, 832, 191, 93, 99, 1, 554, 624, 807, 131, 393, 12, 607, 225, 387, 475, 466, 265, 276, 232, 16, 357, 733, 7, 66, 80, 199, 90, 398, 374, 538, 33, 636, 791, 59, 318, 5, 432, 168, 24, 189, 298, 25, 105, 156, 175, 728, 38, 806, 323, 202, 701, 600, 685, 149, 226, 301, 136, 463, 419, 173, 407, 112, 20, 159, 32, 739, 258, 238, 287, 584, 449, 154, 638, 217, 46, 386, 349, 422, 35, 834, 36, 541, 563, 377, 148, 731, 270, 691, 450, 436, 153, 328, 640, 794, 263, 529, 325, 844, 518, 108, 230, 720, 734, 262, 52, 166, 174, 819, 41, 330, 344, 37, 74, 8, 778, 117, 128, 125, 42, 336, 435, 167, 22, 489, 100, 98, 87, 179, 260, 642, 54, 412, 363, 756, 214, 92, 586, 360, 31, 81, 95, 61, 227, 569, 150, 495, 89, 437, 53, 29, 211, 440, 313, 101, 836, 194, 163, 137, 371, 724, 44, 111, 309, 110, 658, 580, 30, 130, 140, 18, 851, 104, 597, 205, 411, 682, 51, 127, 709, 14, 97, 45, 304, 165, 94, 415, 82, 160, 47, 283, 6, 565, 208, 455, 55, 133, 522, 506, 513, 79, 224, 123, 769, 429, 11, 102, 107, 15, 542, 57, 155, 259, 75, 512, 62, 245, 721, 28, 567, 547, 39, 531, 9, 152, 502, 43, 723, 848, 58, 295, 420, 749, 212, 109, 13, 673, 210, 757, 609, 121, 19, 78, 617, 809, 17, 96, 516, 240, 637, 464, 10, 69, 246, 474, 358, 743, 414 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.36", "10 -0.53", "11 0.42", "12 0.28", "13 0.42", "14 -0.14", "15 0.34", "16 0.08", "17 0.08", "18 -0.14", "19 -0.15", "2 -0.36", "20 0.28", "21 -0.15", "22 0.42", "23 -0.15", "24 0.09", "25 0.08", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "32 0.08", "33 -0.15", "34 0.08", "35 0.28", "4 -0.68", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.68", "50 0.15", "51 0.4", "52 0.45", "53 0.45", "54 0.45", "6 -0.57", "7 -0.53", "8 -0.36", "9 -0.53" } }, { 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 { 54, 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 { "17", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 donor", "6 1 2 11 12 16 17 rings", "6 14 16 17 19 21 23 rings", "6 18 26 27 30 31 34 rings", "6 24 25 28 29 32 33 rings", "6 3 13 15 22 24 25 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 117 } } }