PC-Compounds ::= { { id { id cid 24980901 }, 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 }, element { cl, s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 24, 5, 6, 9, 20, 14, 15, 10, 11, 14, 12, 13, 15, 23, 44, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 16, 17, 18, 19, 37, 38, 39, 21, 40, 22, 41, 21, 22, 42, 43, 24, 25, 26, 27, 45, 28, 46, 28, 47, 48 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, 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, 46, 47, 48 }, conformers { { x { { 14785, 10, -4 }, { 41555, 10, -4 }, { -18334, 10, -4 }, { -53235, 10, -4 }, { 45672, 10, -4 }, { 49194, 10, -4 }, { -25451, 10, -4 }, { -46297, 10, -4 }, { 40808, 10, -4 }, { -22349, 10, -4 }, { -39392, 10, -4 }, { -32913, 10, -4 }, { -49102, 10, -4 }, { -15922, 10, -4 }, { -55541, 10, -4 }, { -1836, 10, -4 }, { -69124, 10, -4 }, { 638, 10, -3 }, { 3298, 10, -4 }, { 24857, 10, -4 }, { 19726, 10, -4 }, { 16643, 10, -4 }, { 34055, 10, -4 }, { 22104, 10, -4 }, { 39713, 10, -4 }, { 15812, 10, -4 }, { 3342, 10, -3 }, { 2147, 10, -3 }, { -21803, 10, -4 }, { -1255, 10, -3 }, { -40551, 10, -4 }, { -41486, 10, -4 }, { -30441, 10, -4 }, { -33254, 10, -4 }, { -59357, 10, -4 }, { -48338, 10, -4 }, { -7452, 10, -3 }, { -68171, 10, -4 }, { -74898, 10, -4 }, { 2478, 10, -4 }, { -3027, 10, -4 }, { 2593, 10, -3 }, { 20398, 10, -4 }, { 39106, 10, -4 }, { 49113, 10, -4 }, { 649, 10, -3 }, { 37846, 10, -4 }, { 16574, 10, -4 } }, y { { -1741, 10, -3 }, { 10748, 10, -4 }, { 34758, 10, -4 }, { -28104, 10, -4 }, { 19035, 10, -4 }, { 11459, 10, -4 }, { 13385, 10, -4 }, { -625, 10, -3 }, { -5604, 10, -4 }, { -112, 10, -4 }, { 16012, 10, -4 }, { -10302, 10, -4 }, { 8159, 10, -4 }, { 23415, 10, -4 }, { -1599, 10, -3 }, { 20317, 10, -4 }, { -10976, 10, -4 }, { 15047, 10, -4 }, { 2265, 10, -3 }, { 14441, 10, -4 }, { 12108, 10, -4 }, { 19711, 10, -4 }, { -15172, 10, -4 }, { -21157, 10, -4 }, { -1843, 10, -3 }, { -30401, 10, -4 }, { -27675, 10, -4 }, { -33661, 10, -4 }, { 585, 10, -4 }, { -3329, 10, -4 }, { 13148, 10, -4 }, { 26738, 10, -4 }, { -20156, 10, -4 }, { -11262, 10, -4 }, { 9971, 10, -4 }, { 11465, 10, -4 }, { -7038, 10, -4 }, { -3281, 10, -4 }, { -19268, 10, -4 }, { 13189, 10, -4 }, { 26728, 10, -4 }, { 804, 10, -3 }, { 21529, 10, -4 }, { -6876, 10, -4 }, { -14042, 10, -4 }, { -35148, 10, -4 }, { -30244, 10, -4 }, { -40863, 10, -4 } }, z { { 21908, 10, -4 }, { 5699, 10, -4 }, { -10436, 10, -4 }, { 4643, 10, -4 }, { 1697, 10, -3 }, { -6698, 10, -4 }, { -4262, 10, -4 }, { 845, 10, -4 }, { 11078, 10, -4 }, { 655, 10, -4 }, { -7833, 10, -4 }, { -3478, 10, -4 }, { 909, 10, -4 }, { -633, 10, -3 }, { 4645, 10, -4 }, { -3389, 10, -4 }, { 8901, 10, -4 }, { -13356, 10, -4 }, { 9369, 10, -4 }, { 2198, 10, -4 }, { -10562, 10, -4 }, { 12163, 10, -4 }, { 2731, 10, -4 }, { 672, 10, -3 }, { -9595, 10, -4 }, { -1618, 10, -4 }, { -17932, 10, -4 }, { -13944, 10, -4 }, { 11585, 10, -4 }, { -2967, 10, -4 }, { -18358, 10, -4 }, { -7124, 10, -4 }, { 608, 10, -4 }, { -14398, 10, -4 }, { -2437, 10, -4 }, { 11336, 10, -4 }, { 248, 10, -4 }, { 16604, 10, -4 }, { 13102, 10, -4 }, { -23329, 10, -4 }, { 17212, 10, -4 }, { -18495, 10, -4 }, { 22193, 10, -4 }, { 21142, 10, -4 }, { -12816, 10, -4 }, { 134, 10, -3 }, { -27511, 10, -4 }, { -20433, 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 "017D2DA500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68766, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40616, 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 { "108634 29 18187091667243766522", "11796584 16 18262511473334256701", "12422481 6 18195779987073323514", "12596599 1 18125159329561454146", "12596602 18 17131557257762391507", "12778500 126 17274556342720405531", "13150687 139 17898596386906326844", "13402501 40 18408603686158549387", "13533116 47 18059287652714432789", "13583140 156 18130208420269687565", "13911882 115 18412263939082086898", "14068700 686 18410565206513748132", "14251740 57 18342465837324132751", "14863182 85 18337677515713700230", "15635459 17 18267582399581259382", "15664445 248 18041005071746158332", "15721738 202 18273224092438274163", "1768 124 18270683190403333239", "17909252 39 18199763465897663662", "1813 80 17385725790140887469", "19301679 30 18261402165671659601", "1979834 28 18343021124612610859", "20691752 17 17023470737503110904", "20764821 26 17604161422913779347", "20775530 9 18339642239866205127", "21197605 99 18193840576693884090", "21304303 282 15730963302936340700", "21315759 227 18263353699013753902", "21344244 181 17845952796696620214", "23424784 1240 18340211799642569047", "23559900 14 17910381802318765692", "25222932 49 18130223877808812079", "25269216 80 16588605157887674217", "3117164 225 17842008693257658681", "338550 245 18261675990736823927", "354706 132 17532671052089701366", "3737641 26 18343588412609276653", "4340502 62 18271237344094862600", "463206 1 18192150610706385075", "484989 97 18340218410341153334", "508706 21 17894639171073719083", "5104073 3 18341890745297634505", "5309563 4 18336826519721118271", "59755656 215 18335137626320500111", "6823239 73 18269554932047573150", "9709674 26 18196082240526805292" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54353, 10, -2 }, { 1242, 10, -2 }, { 42, 10, -1 }, { 152, 10, -2 }, { 1784, 10, -2 }, { 114, 10, -2 }, { 24, 10, -2 }, { 559, 10, -2 }, { 2, 10, 0 }, { -128, 10, -2 }, { -82, 10, -2 }, { -138, 10, -2 }, { 31, 10, -2 }, { 239, 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 { 1133825, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3089, 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, 51, 86, 75, 133, 20, 109, 96, 139, 58, 143, 123, 115, 8, 77, 104, 23, 32, 49, 111, 7, 120, 91, 95, 71, 121, 92, 93, 73, 85, 44, 134, 54, 37, 53, 97, 128, 80, 67, 59, 4, 64, 22, 62, 125, 124, 141, 94, 29, 5, 78, 100, 126, 118, 137, 17, 119, 34, 35, 70, 122, 48, 60, 113, 114, 84, 82, 68, 99, 3, 26, 129, 103, 19, 40, 87, 136, 45, 61, 131, 130, 65, 144, 83, 28, 88, 76, 2, 36, 108, 55, 117, 116, 30, 127, 52, 90, 15, 14, 66, 16, 18, 72, 74, 79, 63, 98, 105, 138, 42, 57, 46, 27, 140, 56, 110, 69, 81, 101, 106, 38, 102, 135, 41, 10, 50, 142, 31, 25, 12, 112, 107, 13, 6, 24, 43, 132, 89, 47, 21, 39, 11, 9, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 0.3", "11 0.3", "12 0.3", "13 0.3", "14 0.54", "15 0.57", "16 0.09", "17 0.06", "18 -0.15", "19 -0.15", "2 1.45", "20 -0.01", "21 -0.15", "22 -0.15", "23 0.2", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.42", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.65", "6 -0.65", "7 -0.66", "8 -0.66", "9 -0.76" } }, { 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 { 72, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "6 16 18 19 20 21 22 rings", "6 23 24 25 26 27 28 rings", "6 7 8 10 11 12 13 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 1 } } }