PC-Compounds ::= { { id { id cid 51361505 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 6, 10, 12, 8, 14, 28, 8, 15, 12, 24, 7, 8, 26, 9, 11, 10, 13, 16, 27, 18, 17, 29, 15, 19, 20, 17, 30, 31, 23, 32, 21, 33, 22, 34, 22, 35, 36, 25, 37, 25, 38, 39 }, order { double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 8, below 26, 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 }, conformers { { x { { -32473, 10, -4 }, { -14095, 10, -4 }, { 16946, 10, -4 }, { 11415, 10, -4 }, { -17903, 10, -4 }, { -7035, 10, -4 }, { -15164, 10, -4 }, { 694, 10, -3 }, { -25299, 10, -4 }, { -24726, 10, -4 }, { -13767, 10, -4 }, { -10643, 10, -4 }, { -34243, 10, -4 }, { 28657, 10, -4 }, { 2494, 10, -3 }, { -22672, 10, -4 }, { -32819, 10, -4 }, { 104, 10, -4 }, { 4178, 10, -3 }, { 34771, 10, -4 }, { 51435, 10, -4 }, { 48015, 10, -4 }, { 3626, 10, -4 }, { -14185, 10, -4 }, { -3604, 10, -4 }, { -7907, 10, -4 }, { -5964, 10, -4 }, { 15921, 10, -4 }, { -42115, 10, -4 }, { -21753, 10, -4 }, { -3964, 10, -3 }, { 5719, 10, -4 }, { 4441, 10, -3 }, { 32213, 10, -4 }, { 61797, 10, -4 }, { 55741, 10, -4 }, { 11913, 10, -4 }, { -20144, 10, -4 }, { -1055, 10, -4 } }, y { { -758, 10, -3 }, { -6979, 10, -4 }, { 8835, 10, -4 }, { 1803, 10, -4 }, { -29219, 10, -4 }, { 3663, 10, -4 }, { 15852, 10, -4 }, { 4641, 10, -4 }, { 12605, 10, -4 }, { -1778, 10, -4 }, { 28875, 10, -4 }, { -20463, 10, -4 }, { 21965, 10, -4 }, { 8694, 10, -4 }, { 427, 10, -3 }, { 38544, 10, -4 }, { 35114, 10, -4 }, { -24053, 10, -4 }, { 11957, 10, -4 }, { 2964, 10, -4 }, { 10599, 10, -4 }, { 6185, 10, -4 }, { -37494, 10, -4 }, { -42196, 10, -4 }, { -46803, 10, -4 }, { 154, 10, -3 }, { 31591, 10, -4 }, { 11565, 10, -4 }, { 1928, 10, -3 }, { 48836, 10, -4 }, { 42786, 10, -4 }, { -17327, 10, -4 }, { 1538, 10, -3 }, { -46, 10, -3 }, { 13028, 10, -4 }, { 5229, 10, -4 }, { -40737, 10, -4 }, { -49052, 10, -4 }, { -57335, 10, -4 } }, z { { 13348, 10, -4 }, { -1658, 10, -4 }, { -12762, 10, -4 }, { 7584, 10, -4 }, { 5211, 10, -4 }, { -9132, 10, -4 }, { -5759, 10, -4 }, { -4443, 10, -4 }, { 3192, 10, -4 }, { 5945, 10, -4 }, { -10266, 10, -4 }, { -2097, 10, -4 }, { 805, 10, -3 }, { -5629, 10, -4 }, { 7037, 10, -4 }, { -5497, 10, -4 }, { 3604, 10, -4 }, { -10071, 10, -4 }, { -9066, 10, -4 }, { 16991, 10, -4 }, { 965, 10, -4 }, { 13768, 10, -4 }, { -10579, 10, -4 }, { 4467, 10, -4 }, { -3202, 10, -4 }, { -19856, 10, -4 }, { -17294, 10, -4 }, { -22447, 10, -4 }, { 15, 10, -1 }, { -8865, 10, -4 }, { 7169, 10, -4 }, { -16404, 10, -4 }, { -19009, 10, -4 }, { 26968, 10, -4 }, { -1256, 10, -4 }, { 21354, 10, -4 }, { -16803, 10, -4 }, { 10399, 10, -4 }, { -3469, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB6E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 702318, 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 { 4587, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18200894893121311945", "10930396 42 17694462190977707440", "1100329 8 17977394064099083771", "11049842 53 18119554058523262100", "11112241 14 17199068208211694842", "11582403 64 16625974211903935656", "12160290 23 18201434843424285358", "12173636 292 18411412882601565980", "12549972 3 17179153728960568425", "12553582 1 17761774366167065086", "12788726 201 18045508766184087970", "13004483 165 18050277369272058411", "13140716 1 18050566549356567138", "133893 2 17474915789367562295", "13540713 4 17611199156937336469", "13681431 1 17120010954950774615", "138480 1 17185596815026373406", "14849402 71 17043743313943345153", "14856354 85 16733277759646351520", "15042514 8 18265338493580230787", "15230672 131 18264778654428422110", "18785283 64 17904487298532428145", "20028762 73 18272092755814822031", "20101258 96 17905617953363855712", "20600515 1 17911536598607157887", "21033648 29 18200580433218177152", "21120745 212 17977674434878945828", "21650355 55 18194962082948870215", "21731228 192 18338510829183914864", "21796203 349 17035316085966256378", "22149856 69 17904230065686954785", "22182313 1 17391646484542999773", "23366157 5 17830736448314282079", "23419403 2 16466677800310820068", "23559900 14 17540268544842279645", "23598288 3 18043261342562145878", "23728640 28 18408880771667958682", "283562 15 18342165675229202893", "3091708 16 9413643082471771526", "3298306 158 18126009261030381038", "5265222 85 18339381720799790910", "532947 4 17836641925304529510", "5385378 56 17981611459437129409", "57124632 79 17978790112547280969", "6086070 43 16318645022536956613", "79837 15 18410293583990697154", "81228 2 18055059123898068255", "90316 7 18051415363743704331", "9862522 239 18337383864209416320", "9981440 41 18337948966237209961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48869, 10, -2 }, { 721, 10, -2 }, { 566, 10, -2 }, { 127, 10, -2 }, { 814, 10, -2 }, { 7, 10, 0 }, { -15, 10, -2 }, { -766, 10, -2 }, { -242, 10, -2 }, { -456, 10, -2 }, { 93, 10, -2 }, { 59, 10, -2 }, { -13, 10, -2 }, { 5, 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 { 111784, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2524, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 8, 6, 10, 13, 5, 9, 11, 3, 4, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 0.54", "11 -0.15", "12 0.43", "13 -0.15", "14 -0.15", "15 0.23", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.48", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "27 0.15", "28 0.27", "29 0.15", "3 0.03", "30 0.15", "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", "5 -0.62", "6 0.62", "7 -0.14", "8 0.01", "9 0.09" } }, { 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 { 24, 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 { "9", "1 1 acceptor", "1 3 donor", "1 5 acceptor", "3 3 4 8 cation", "5 2 6 7 9 10 rings", "5 3 4 8 14 15 rings", "6 14 15 19 20 21 22 rings", "6 5 12 18 23 24 25 rings", "6 7 9 11 13 16 17 rings" } } }, count { heavy-atom 25, 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 } } }