PC-Compounds ::= { { id { id cid 60550474 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 25, 26, 27, 28, 28, 28 }, aid2 { 22, 26, 9, 11, 17, 27, 17, 22, 38, 18, 22, 23, 27, 42, 9, 10, 12, 14, 11, 29, 17, 13, 30, 15, 19, 15, 31, 32, 18, 20, 21, 26, 33, 34, 35, 24, 36, 25, 37, 24, 25, 39, 40, 41, 28, 43, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -251, 10, -3 }, { 41545, 10, -4 }, { 13877, 10, -4 }, { -85584, 10, -4 }, { 14579, 10, -4 }, { -9516, 10, -4 }, { -71919, 10, -4 }, { 56591, 10, -4 }, { 5482, 10, -3 }, { 43537, 10, -4 }, { 34799, 10, -4 }, { 69688, 10, -4 }, { 80402, 10, -4 }, { 65265, 10, -4 }, { 78203, 10, -4 }, { -3404, 10, -3 }, { 20582, 10, -4 }, { -21055, 10, -4 }, { 94378, 10, -4 }, { -44893, 10, -4 }, { -35815, 10, -4 }, { 869, 10, -4 }, { -59293, 10, -4 }, { -57519, 10, -4 }, { -48441, 10, -4 }, { -19272, 10, -4 }, { -83891, 10, -4 }, { -95389, 10, -4 }, { 40896, 10, -4 }, { 71415, 10, -4 }, { 63478, 10, -4 }, { 8663, 10, -3 }, { 100928, 10, -4 }, { 94793, 10, -4 }, { 98324, 10, -4 }, { -43862, 10, -4 }, { -2752, 10, -3 }, { 20812, 10, -4 }, { -65423, 10, -4 }, { -49681, 10, -4 }, { -26564, 10, -4 }, { -72387, 10, -4 }, { -96668, 10, -4 }, { -93408, 10, -4 }, { -104607, 10, -4 } }, y { { 28635, 10, -4 }, { 6804, 10, -4 }, { -15158, 10, -4 }, { 344, 10, -3 }, { 828, 10, -3 }, { 3766, 10, -4 }, { -12538, 10, -4 }, { -10018, 10, -4 }, { 3772, 10, -4 }, { -15596, 10, -4 }, { -4988, 10, -4 }, { -1509, 10, -3 }, { -6054, 10, -4 }, { 13, 10, -1 }, { 7736, 10, -4 }, { 5253, 10, -4 }, { -4529, 10, -4 }, { 11346, 10, -4 }, { -11271, 10, -4 }, { 11983, 10, -4 }, { -7407, 10, -4 }, { 11824, 10, -4 }, { -6602, 10, -4 }, { 6058, 10, -4 }, { -13334, 10, -4 }, { 25012, 10, -4 }, { -7377, 10, -4 }, { -16945, 10, -4 }, { -26079, 10, -4 }, { -25809, 10, -4 }, { 2368, 10, -3 }, { 14617, 10, -4 }, { -4359, 10, -4 }, { -20861, 10, -4 }, { -12662, 10, -4 }, { 21778, 10, -4 }, { -12832, 10, -4 }, { 16322, 10, -4 }, { 11856, 10, -4 }, { -232, 10, -2 }, { 32976, 10, -4 }, { -21772, 10, -4 }, { -19111, 10, -4 }, { -26238, 10, -4 }, { -12487, 10, -4 } }, z { { 2141, 10, -4 }, { 131, 10, -4 }, { 206, 10, -4 }, { -902, 10, -3 }, { 1096, 10, -4 }, { 1301, 10, -4 }, { 1649, 10, -4 }, { -885, 10, -4 }, { -411, 10, -4 }, { -608, 10, -4 }, { 7, 10, -4 }, { -148, 10, -3 }, { -1574, 10, -4 }, { -491, 10, -4 }, { -1088, 10, -4 }, { 1743, 10, -4 }, { 509, 10, -4 }, { 1767, 10, -4 }, { -2207, 10, -4 }, { -3869, 10, -4 }, { 7325, 10, -4 }, { 1447, 10, -4 }, { 1686, 10, -4 }, { -3897, 10, -4 }, { 7298, 10, -4 }, { 2262, 10, -4 }, { -3486, 10, -4 }, { -1552, 10, -4 }, { -83, 10, -3 }, { -184, 10, -3 }, { -107, 10, -4 }, { -115, 10, -3 }, { -7621, 10, -4 }, { -7484, 10, -4 }, { 7906, 10, -4 }, { -8471, 10, -4 }, { 11798, 10, -4 }, { 1267, 10, -4 }, { -8454, 10, -4 }, { 1169, 10, -3 }, { 2806, 10, -4 }, { 5909, 10, -4 }, { 9091, 10, -4 }, { -6965, 10, -4 }, { -5391, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039BED4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 649845, 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 { 45775, 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 { "10050765 1 18050851018178716578", "10299344 5 17988926669188816091", "10391435 84 18261951959053641594", "10595046 47 18336549314063290824", "106641 1 16988561320561906467", "11135609 99 18199749310165374255", "11315181 36 18413673509327158713", "11524674 6 16487253278928253695", "11672396 167 18192426378057181450", "12166972 35 17967819349583662684", "12202916 173 18411140242784526799", "12516196 113 18342737420906602161", "12643181 29 18113621214234584755", "12838862 33 18337093640722044419", "13631057 29 18411138000273034761", "13673619 4 17917990572616571889", "13685833 64 18413389847985097945", "13885169 127 18409729535317113989", "14118638 360 15864341407594547233", "14123256 10 18410856559998537682", "14150022 121 16773526473544816217", "14251764 46 17458063763669644707", "14251920 17 18340769330692447996", "14344974 52 13767935658763497135", "1454969 45 18342458144742007598", "14856354 85 15913325809994850836", "150020 25 18333447642609858692", "15183329 4 15574714690103301909", "15247644 1 16988844977646444054", "15510794 2 18060141994692130350", "155225 1 7997976774093304463", "15690457 1 18202562895447528719", "15849732 13 18342455958882975791", "15927050 60 17695626647408079412", "16728433 110 18060413643153199280", "16728433 281 16372668676485485333", "18006028 8 18343864424962879177", "18335252 98 18273497853880431078", "18603816 31 17489298742444016239", "18681886 176 18334573551602677160", "20105231 36 17918001543044396254", "20721686 124 12612744710296255936", "20771845 65 18201158853823380537", "21049683 271 18411982493991858097", "21095086 128 17060624386963260822", "21130935 74 18127410043766960130", "21267235 1 18412545418723250745", "21362857 166 18340782434163006566", "21403212 168 9007062361428130481", "21792961 116 18040436577590525753", "22224240 67 16487254378566455511", "232437 2 18410856573200268963", "23524908 199 12901533621358909968", "23559900 14 18335698390194103505", "23569917 315 18128261091658573142", "249057 3 16370730361417007623", "3004659 81 18040432209540519025", "335352 9 18408880759953941207", "335507 130 17917710193531183164", "4073 2 17895202142855463202", "4325135 7 18410294713994097470", "439807 62 18411419514447548992", "5219985 9 18131913767289012377", "5385378 56 10015597098545142301", "54039377 194 18412824716562934399", "59521270 166 18040713633193698967", "59682541 35 17918270969703826514", "5969126 39 18411976941004969133", "6081469 158 17603581915977047190", "6201320 215 15286177503332008445", "6677587 24 14859722929096737389", "67123 10 18410292518791139902", "9663363 56 18342734118240028357", "9953998 17 12319735882806585677" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 313, 10, -1 }, { 214, 10, -2 }, { 69, 10, -2 }, { 456, 10, -2 }, { 103, 10, -2 }, { -1, 10, -2 }, { -1572, 10, -2 }, { 442, 10, -2 }, { 63, 10, -2 }, { -12, 10, -2 }, { 45, 10, -2 }, { -1, 10, -2 }, { 39, 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 { 1195239, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3012, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 24, 32, 22, 31, 19, 5, 16, 25, 27, 15, 21, 18, 35, 26, 23, 33, 20, 10, 28, 13, 30, 8, 12, 2, 17, 9, 34, 7, 11, 29, 6, 14, 4, 3 } } } } }, 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 -0.08", "10 -0.15", "11 0.05", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.05", "17 0.71", "18 0.17", "19 0.14", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.44", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.11", "27 0.57", "28 0.06", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "5 -0.49", "6 -0.57", "7 -0.55", "9 0.14" } }, { 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 { 6, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 1 6 18 22 26 rings", "5 2 8 9 10 11 rings", "6 16 20 21 23 24 25 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }