PC-Compound ::= { id { id cid 9485945 }, 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 }, element { s, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 10, 12, 27, 16, 24, 11, 28, 9, 11, 12, 12, 18, 28, 45, 46, 15, 29, 30, 11, 13, 14, 31, 16, 17, 32, 33, 34, 19, 20, 35, 22, 23, 21, 36, 21, 37, 38, 25, 39, 26, 40, 28, 41, 42, 27, 43, 27, 44 }, order { single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 10, ltop 1, lbottom 11, right 13, rtop 31, rbottom 14, parity opposite, 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 }, conformers { { x { { 1241, 10, -3 }, { 67497, 10, -4 }, { -31879, 10, -4 }, { -18942, 10, -4 }, { -13523, 10, -4 }, { 415, 10, -3 }, { 27663, 10, -4 }, { -24287, 10, -4 }, { 4194, 10, -4 }, { -4443, 10, -4 }, { -7612, 10, -4 }, { 15732, 10, -4 }, { -13651, 10, -4 }, { -28118, 10, -4 }, { 2346, 10, -4 }, { -36547, 10, -4 }, { -32975, 10, -4 }, { 37798, 10, -4 }, { -50193, 10, -4 }, { -4662, 10, -3 }, { -55229, 10, -4 }, { 41165, 10, -4 }, { 4437, 10, -3 }, { -33962, 10, -4 }, { 51215, 10, -4 }, { 54419, 10, -4 }, { 57842, 10, -4 }, { -22819, 10, -4 }, { -3932, 10, -4 }, { 13656, 10, -4 }, { -10738, 10, -4 }, { 10395, 10, -4 }, { -7131, 10, -4 }, { 234, 10, -3 }, { -26378, 10, -4 }, { -57042, 10, -4 }, { -50544, 10, -4 }, { -65857, 10, -4 }, { 36073, 10, -4 }, { 41788, 10, -4 }, { -4349, 10, -3 }, { -34059, 10, -4 }, { 53885, 10, -4 }, { 59585, 10, -4 }, { -17518, 10, -4 }, { -32081, 10, -4 } }, y { { -7725, 10, -4 }, { -708, 10, -3 }, { 7575, 10, -4 }, { -3497, 10, -4 }, { 26937, 10, -4 }, { 464, 10, -4 }, { 2356, 10, -4 }, { 41163, 10, -4 }, { 5979, 10, -4 }, { -8835, 10, -4 }, { -3741, 10, -4 }, { -853, 10, -4 }, { -13597, 10, -4 }, { -1459, 10, -3 }, { 21013, 10, -4 }, { -4009, 10, -4 }, { -26318, 10, -4 }, { -48, 10, -4 }, { -5181, 10, -4 }, { -27491, 10, -4 }, { -16922, 10, -4 }, { 9855, 10, -4 }, { -12307, 10, -4 }, { 19549, 10, -4 }, { 7474, 10, -4 }, { -14689, 10, -4 }, { -4799, 10, -4 }, { 29317, 10, -4 }, { 1375, 10, -4 }, { 3476, 10, -4 }, { -17203, 10, -4 }, { 25925, 10, -4 }, { 23772, 10, -4 }, { 24968, 10, -4 }, { -34629, 10, -4 }, { 2928, 10, -4 }, { -36633, 10, -4 }, { -17843, 10, -4 }, { 19456, 10, -4 }, { -20063, 10, -4 }, { 24043, 10, -4 }, { 17563, 10, -4 }, { 15175, 10, -4 }, { -24241, 10, -4 }, { 48654, 10, -4 }, { 42864, 10, -4 } }, z { { -4252, 10, -4 }, { -22093, 10, -4 }, { -15169, 10, -4 }, { 17202, 10, -4 }, { -18295, 10, -4 }, { 18727, 10, -4 }, { 15051, 10, -4 }, { -3759, 10, -4 }, { 322, 10, -2 }, { -1003, 10, -4 }, { 12586, 10, -4 }, { 11421, 10, -4 }, { -9397, 10, -4 }, { -6703, 10, -4 }, { 32048, 10, -4 }, { -9694, 10, -4 }, { -1136, 10, -4 }, { 5601, 10, -4 }, { -7051, 10, -4 }, { 1506, 10, -4 }, { -1452, 10, -4 }, { -3566, 10, -4 }, { 5499, 10, -4 }, { -7718, 10, -4 }, { -12941, 10, -4 }, { -3876, 10, -4 }, { -13096, 10, -4 }, { -1064, 10, -3 }, { 37925, 10, -4 }, { 37116, 10, -4 }, { -19244, 10, -4 }, { 2648, 10, -3 }, { 27302, 10, -4 }, { 42251, 10, -4 }, { 1217, 10, -4 }, { -9375, 10, -4 }, { 5863, 10, -4 }, { 589, 10, -4 }, { -3505, 10, -4 }, { 1266, 10, -3 }, { -10726, 10, -4 }, { 3073, 10, -4 }, { -20117, 10, -4 }, { -3995, 10, -4 }, { -476, 10, -3 }, { 2518, 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 "0090BE7900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 774103, 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 { 35529, 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 { "10165383 225 18127977404393331593", "10670039 82 18260265222871064876", "10906281 52 11819549256591034007", "11049842 53 17830989378780738299", "11578080 2 18053120431431815230", "12166972 35 18201164338184510204", "12236239 1 17022893554344900223", "12760667 363 16845301531464306094", "12788726 201 18186510004286121707", "13673619 4 18200876287681817939", "13782708 43 17845643884931499239", "13994607 96 17313397681587440621", "14114207 22 13397804735638519661", "14251764 30 17987799738664318279", "14713325 29 18410858716146025431", "14787075 74 16950555619143072623", "14910302 57 18200863067344829422", "14955137 171 18191028005366265615", "15183329 4 18335141973444666870", "15324884 4 17910080802742500291", "15484559 13 15403891028859831024", "15575132 122 17531800230759995429", "17844677 252 18334296483140891590", "17909252 39 18337392759387801948", "21033650 10 18334580105727980872", "21304303 282 17055556552876440240", "22182313 1 17702356577191417120", "2297311 6 18335421300837652175", "23175994 123 17489303126803453155", "23536364 44 17845935121951492200", "23559900 14 18120646101456714767", "255183 451 17830172768903177783", "3004659 81 18202568402023064862", "3610482 184 17823435815754996540", "4058900 60 17550388441401476761", "46194498 28 18269268127164232144", "5080951 261 15481264873887916034", "621550 5 18200592630745247921", "6287921 2 17622144090542260689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54025, 10, -2 }, { 1297, 10, -2 }, { 307, 10, -2 }, { 236, 10, -2 }, { 1243, 10, -2 }, { 261, 10, -2 }, { 172, 10, -2 }, { -698, 10, -2 }, { -706, 10, -2 }, { -419, 10, -2 }, { -66, 10, -2 }, { 117, 10, -2 }, { 166, 10, -2 }, { 16, 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 { 1155045, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3032, 10, -1 } } } } }, 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 { 1, 19, 18, 13, 6, 9, 2, 16, 14, 10, 7, 11, 4, 3, 17, 8, 15, 5, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "38", "1 -0.24", "10 0.12", "11 0.62", "12 0.65", "13 -0.18", "14 0.03", "16 0.08", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.34", "25 -0.15", "26 -0.15", "27 0.19", "28 0.57", "3 -0.36", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.37", "5 -0.57", "6 -0.42", "7 -0.63", "8 -0.8", "9 0.3" } }, { 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 { 64, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 10 11 12 rings", "6 14 16 17 19 20 21 rings", "6 18 22 23 25 26 27 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 2 } }