PC-Compounds ::= { { id { id cid 6878030 }, 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 }, element { n, 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, 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, 1, 2, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 6, 7, 10, 3, 8, 9, 13, 5, 16, 21, 17, 8, 29, 30, 9, 31, 32, 33, 34, 35, 36, 11, 37, 38, 14, 15, 13, 16, 17, 39, 18, 40, 19, 41, 20, 23, 22, 42, 22, 43, 44, 45, 46, 24, 25, 47, 48, 49, 50, 26, 51, 27, 52, 28, 53, 28, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 13, rtop 12, rbottom 39, parity same, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -41218, 10, -4 }, { -1283, 10, -3 }, { -728, 10, -4 }, { 44167, 10, -4 }, { 41257, 10, -4 }, { -35304, 10, -4 }, { -31474, 10, -4 }, { -22615, 10, -4 }, { -18748, 10, -4 }, { -53379, 10, -4 }, { -63804, 10, -4 }, { 22889, 10, -4 }, { 8844, 10, -4 }, { -73028, 10, -4 }, { -64048, 10, -4 }, { 33276, 10, -4 }, { 28001, 10, -4 }, { -82689, 10, -4 }, { -73708, 10, -4 }, { 34101, 10, -4 }, { 57394, 10, -4 }, { -83029, 10, -4 }, { 20924, 10, -4 }, { 60084, 10, -4 }, { 677, 10, -2 }, { 7331, 10, -3 }, { 80927, 10, -4 }, { 8373, 10, -3 }, { -3297, 10, -3 }, { -41948, 10, -4 }, { -35774, 10, -4 }, { -28898, 10, -4 }, { -1821, 10, -3 }, { -25164, 10, -4 }, { -20962, 10, -4 }, { -11536, 10, -4 }, { -5763, 10, -3 }, { -51234, 10, -4 }, { 6845, 10, -4 }, { -72843, 10, -4 }, { -56955, 10, -4 }, { -89945, 10, -4 }, { -73995, 10, -4 }, { 33438, 10, -4 }, { 4272, 10, -3 }, { 25486, 10, -4 }, { -90556, 10, -4 }, { 1355, 10, -3 }, { 15757, 10, -4 }, { 27819, 10, -4 }, { 52716, 10, -4 }, { 65833, 10, -4 }, { 75522, 10, -4 }, { 89044, 10, -4 }, { 94031, 10, -4 } }, y { { 3118, 10, -4 }, { 4692, 10, -4 }, { 9185, 10, -4 }, { 2264, 10, -4 }, { 14108, 10, -4 }, { -4043, 10, -4 }, { 4245, 10, -4 }, { 2996, 10, -4 }, { 11326, 10, -4 }, { -3574, 10, -4 }, { -4305, 10, -4 }, { 3833, 10, -4 }, { 952, 10, -4 }, { 5982, 10, -4 }, { -15258, 10, -4 }, { -4339, 10, -4 }, { 14961, 10, -4 }, { 5303, 10, -4 }, { -15937, 10, -4 }, { -17523, 10, -4 }, { -2147, 10, -4 }, { -5657, 10, -4 }, { 26845, 10, -4 }, { -15771, 10, -4 }, { 7139, 10, -4 }, { -20184, 10, -4 }, { 2726, 10, -4 }, { -10936, 10, -4 }, { -14451, 10, -4 }, { -4096, 10, -4 }, { 10059, 10, -4 }, { -5663, 10, -4 }, { -3008, 10, -4 }, { 12768, 10, -4 }, { 21812, 10, -4 }, { 1138, 10, -3 }, { 1866, 10, -4 }, { -13693, 10, -4 }, { -8661, 10, -4 }, { 14573, 10, -4 }, { -23417, 10, -4 }, { 13309, 10, -4 }, { -24486, 10, -4 }, { -25745, 10, -4 }, { -18622, 10, -4 }, { -18817, 10, -4 }, { -619, 10, -3 }, { 24022, 10, -4 }, { 32056, 10, -4 }, { 33992, 10, -4 }, { -2346, 10, -3 }, { 17841, 10, -4 }, { -30808, 10, -4 }, { 9923, 10, -4 }, { -1437, 10, -3 } }, z { { 9942, 10, -4 }, { 4465, 10, -4 }, { 537, 10, -4 }, { -2209, 10, -4 }, { -7856, 10, -4 }, { -1414, 10, -4 }, { 20851, 10, -4 }, { -6299, 10, -4 }, { 16119, 10, -4 }, { 14525, 10, -4 }, { 3686, 10, -4 }, { -54, 10, -4 }, { 3375, 10, -4 }, { 237, 10, -3 }, { -4834, 10, -4 }, { 2674, 10, -4 }, { -645, 10, -3 }, { -7669, 10, -4 }, { -14873, 10, -4 }, { 9293, 10, -4 }, { -1794, 10, -4 }, { -16289, 10, -4 }, { -11535, 10, -4 }, { -2048, 10, -4 }, { -1143, 10, -4 }, { -1643, 10, -4 }, { -739, 10, -4 }, { -988, 10, -4 }, { 1205, 10, -4 }, { -10097, 10, -4 }, { 29097, 10, -4 }, { 24837, 10, -4 }, { -14357, 10, -4 }, { -10616, 10, -4 }, { 1373, 10, -3 }, { 24384, 10, -4 }, { 23069, 10, -4 }, { 18242, 10, -4 }, { 8461, 10, -4 }, { 9016, 10, -4 }, { -3765, 10, -4 }, { -8775, 10, -4 }, { -21565, 10, -4 }, { 2108, 10, -4 }, { 15932, 10, -4 }, { 15962, 10, -4 }, { -24101, 10, -4 }, { -19118, 10, -4 }, { -341, 10, -3 }, { -1616, 10, -3 }, { -3871, 10, -4 }, { -824, 10, -4 }, { -2136, 10, -4 }, { -218, 10, -4 }, { -738, 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 "0068F34E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 841905, 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 { 35523, 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 13901905605230080750", "10162869 55 18343300397299616728", "10299344 5 18202565076969187510", "10369192 42 13551186693907705067", "106641 1 15123787392525444090", "10670039 82 15791723084528623829", "11135926 11 18260553308108957891", "11181472 205 14346067578166889038", "11315181 36 17989210361107045777", "11386260 185 17386006229693039188", "12089408 11 17704077279035289904", "12236239 1 18272939314341367144", "12539765 74 12396301439726205824", "12592606 108 18413103987720483087", "12838862 33 18040425621176465578", "13008946 170 18267866271546386620", "13885169 127 18335702707042092837", "14118638 360 16950555528579598224", "14150022 121 13758087272868467683", "14170010 4 18334015017223834408", "14251764 18 17989209252467685670", "15183329 4 18040428897592985643", "15188451 53 17989488511061780632", "15198563 99 17241330162586981172", "15419008 47 16877937248305404285", "15461852 350 17775289347993609105", "15690457 1 18131630080351097582", "15840311 113 17917429865796601904", "16120349 18 18341611560293015464", "16728433 281 15648160894855929039", "1768 4 11239990153397578130", "17686467 74 17132110273103133849", "18603816 31 17774711061545535071", "21095123 145 14045739343824983025", "21095123 293 11891327635068851823", "21315759 40 18060143141115952243", "21792961 116 17168140101467875824", "22224240 67 13039185905355582228", "23389318 12 18272654575790833012", "23559900 14 17676777590286045513", "249057 25 18129959943405399537", "249057 3 17894914052911405475", "3004659 81 18410569604727953675", "335352 9 18261116283858043054", "3633792 109 18333450924170568865", "3711267 37 11530764769381182671", "4093350 32 11097847489493292768", "4112364 45 14261057823406891808", "4339292 15 16486961931087618005", "44389302 135 17774440461658801494", "445580 37 15140956236876639887", "5283156 175 18272371962083137088", "5385378 56 11599732749162282876", "5758199 1 10159696889073227012", "58902169 19 18337670918987013821", "59682541 35 14620789410088851122", "5969126 39 18335981991548897245", "6081469 158 16225761888173355286", "6126387 218 18413387614370385369", "9663363 56 17967811648801771688", "9689198 14 10953457414572002185", "99344 41 18273216370298195631", "9953998 17 12247678288847610213", "9962374 69 15482092969268245505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55132, 10, -2 }, { 2946, 10, -2 }, { 178, 10, -2 }, { 134, 10, -2 }, { 825, 10, -2 }, { 1, 10, -1 }, { -3, 10, -1 }, { -1102, 10, -2 }, { 757, 10, -2 }, { -184, 10, -2 }, { 46, 10, -2 }, { 251, 10, -2 }, { 13, 10, -2 }, { -17, 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 { 118913, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 302, 10, 0 } } } } }, 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 { 2, 63, 42, 57, 41, 89, 97, 76, 67, 8, 69, 95, 99, 33, 98, 66, 71, 96, 52, 80, 93, 72, 9, 19, 15, 84, 30, 23, 22, 61, 74, 36, 53, 20, 78, 21, 16, 34, 46, 87, 38, 29, 3, 73, 86, 39, 13, 65, 27, 47, 60, 17, 28, 24, 94, 12, 5, 81, 70, 49, 25, 50, 35, 83, 43, 56, 54, 82, 55, 88, 26, 51, 68, 6, 7, 37, 62, 77, 75, 91, 10, 18, 64, 79, 48, 92, 14, 85, 90, 45, 1, 4, 40, 59, 58, 11, 31, 44, 32 } } } } }, 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 -0.81", "10 0.41", "11 -0.14", "12 -0.09", "13 0.48", "14 -0.15", "15 -0.15", "16 -0.33", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.49", "20 0.18", "21 -0.02", "22 -0.15", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.5", "39 0.06", "4 0.59", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "5 -0.71", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.27", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 62, 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 { "7", "1 1 cation", "1 3 acceptor", "1 5 acceptor", "5 4 5 12 16 17 rings", "6 1 2 6 7 8 9 rings", "6 11 14 15 18 19 22 rings", "6 21 24 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 1 } } }