PC-Compound ::= { id { id cid 195393 }, 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 }, element { o, o, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 14, 19, 14, 4, 5, 13, 6, 9, 7, 10, 8, 11, 8, 12, 14, 15, 25, 16, 26, 17, 27, 18, 28, 29, 30, 31, 17, 32, 18, 33, 34, 35, 20, 21, 22, 36, 23, 37, 24, 38, 24, 39, 40 }, order { single, single, double, double, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 1697, 10, -3 }, { 14645, 10, -4 }, { -31564, 10, -4 }, { -253, 10, -2 }, { -25347, 10, -4 }, { -11447, 10, -4 }, { -11495, 10, -4 }, { -4639, 10, -4 }, { -32459, 10, -4 }, { -32554, 10, -4 }, { -4999, 10, -4 }, { -5096, 10, -4 }, { -46101, 10, -4 }, { 9768, 10, -4 }, { -25901, 10, -4 }, { -26044, 10, -4 }, { -12207, 10, -4 }, { -12351, 10, -4 }, { 30826, 10, -4 }, { 37367, 10, -4 }, { 37391, 10, -4 }, { 51196, 10, -4 }, { 51219, 10, -4 }, { 58122, 10, -4 }, { -42963, 10, -4 }, { -43059, 10, -4 }, { 5657, 10, -4 }, { 5557, 10, -4 }, { -4759, 10, -3 }, { -51165, 10, -4 }, { -51203, 10, -4 }, { -31435, 10, -4 }, { -31615, 10, -4 }, { -7122, 10, -4 }, { -7305, 10, -4 }, { 31978, 10, -4 }, { 32019, 10, -4 }, { 56571, 10, -4 }, { 56611, 10, -4 }, { 68889, 10, -4 } }, y { { 29, 10, -4 }, { -59, 10, -4 }, { 35, 10, -4 }, { 11895, 10, -4 }, { -11847, 10, -4 }, { 12153, 10, -4 }, { -1216, 10, -3 }, { -17, 10, -4 }, { 23838, 10, -4 }, { -23763, 10, -4 }, { 24567, 10, -4 }, { -24598, 10, -4 }, { 66, 10, -4 }, { -5, 10, -3 }, { 36081, 10, -4 }, { -36031, 10, -4 }, { 36448, 10, -4 }, { -36451, 10, -4 }, { 3, 10, -4 }, { -12089, 10, -4 }, { 12069, 10, -4 }, { -12115, 10, -4 }, { 12043, 10, -4 }, { -49, 10, -4 }, { 2457, 10, -3 }, { -24455, 10, -4 }, { 2533, 10, -3 }, { -25402, 10, -4 }, { 81, 10, -4 }, { 8437, 10, -4 }, { -8293, 10, -4 }, { 45356, 10, -4 }, { -45285, 10, -4 }, { 46003, 10, -4 }, { -46025, 10, -4 }, { -21478, 10, -4 }, { 21479, 10, -4 }, { -21531, 10, -4 }, { 21439, 10, -4 }, { -7, 10, -3 } }, z { { -6236, 10, -4 }, { 16962, 10, -4 }, { -2123, 10, -4 }, { -952, 10, -4 }, { -946, 10, -4 }, { 165, 10, -3 }, { 1657, 10, -4 }, { 2935, 10, -4 }, { -2304, 10, -4 }, { -2292, 10, -4 }, { 2853, 10, -4 }, { 2867, 10, -4 }, { -484, 10, -3 }, { 5641, 10, -4 }, { -1079, 10, -4 }, { -1061, 10, -4 }, { 1492, 10, -4 }, { 1512, 10, -4 }, { -4408, 10, -4 }, { -363, 10, -3 }, { -3455, 10, -4 }, { -1806, 10, -4 }, { -1631, 10, -4 }, { -806, 10, -4 }, { -4814, 10, -4 }, { -4804, 10, -4 }, { 4858, 10, -4 }, { 487, 10, -3 }, { -15665, 10, -4 }, { -46, 10, -4 }, { -67, 10, -4 }, { -2245, 10, -4 }, { -2222, 10, -4 }, { 2415, 10, -4 }, { 2439, 10, -4 }, { -4416, 10, -4 }, { -4106, 10, -4 }, { -1165, 10, -4 }, { -853, 10, -4 }, { 614, 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 "0002FB4100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1070307, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25431, 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 { "10319926 262 18269254847752581618", "10411042 1 18122344850683923863", "10616163 171 18411984684894274750", "10693767 8 17986367071309300727", "1100329 8 18337676437935663761", "11370993 70 18267867186030464078", "11578080 2 17416677149599314920", "12107183 9 17974562495419336130", "12173636 292 18337951173502175276", "12236239 1 17748824111829153690", "12553582 1 18265321996964320571", "12788726 201 18261951950849062738", "13140716 1 18266746968723920321", "13583140 156 17917702527204404898", "138480 1 16536796937963147335", "14251751 93 18337389336087506774", "14251757 5 18409447015882349307", "14508225 48 18125147480211089999", "14790565 3 18339369565626254225", "14955137 171 18191038978907519595", "15042514 8 18336835285570339787", "15463212 79 18187922837851432194", "16087824 20 18410575094598250727", "16752209 62 18338504253710187203", "17492 89 18410015459816880110", "18785283 64 17257661015209546393", "19591789 44 18339364050734368889", "19958102 18 18263923246332750638", "20101258 96 18193289708498680131", "20510252 161 18341897346667603785", "20775438 99 16832581513629594775", "21065198 57 18410857638531103838", "22122407 14 15430330091587614325", "22393880 68 18340778061770007022", "2334 1 17905315579529670867", "23402539 116 18412821404119665350", "23557571 272 18272939319158710188", "23559900 14 18341609361031869856", "2748010 2 18050551139836711867", "283562 15 18340768135826220609", "3178227 256 18336562598808490403", "335352 9 18339360872870241135", "350125 39 18122344580121284371", "4214541 1 18410576159053840460", "484989 97 18190454060602833943", "5104073 3 18341613737619414962", "559249 180 18263641754614143538", "67856867 119 18189897707465958492", "70251023 43 17616250720923636763", "7164475 11 18336834203412238892", "7364860 26 17330555861481657027", "9709674 26 18271533005200709526", "9981440 41 18191588545267820193" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47719, 10, -2 }, { 97, 10, -1 }, { 438, 10, -2 }, { 77, 10, -2 }, { 1484, 10, -2 }, { 1, 10, -2 }, { 14, 10, -2 }, { -3, 10, -2 }, { -169, 10, -2 }, { -549, 10, -2 }, { 6, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1078652, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2506, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 7, 5, 2, 8, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "35", "1 -0.23", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.49", "14 0.63", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.21", "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 0.36", "40 0.15", "5 0.36", "8 0.09", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 2 acceptor", "6 19 20 21 22 23 24 rings", "6 3 4 5 6 7 8 rings", "6 4 6 9 11 15 17 rings", "6 5 7 10 12 16 18 rings" } } }, count { heavy-atom 24, 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 1 } }