PC-Compounds ::= { { id { id cid 51170425 }, 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 }, element { s, f, f, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22 }, aid2 { 8, 10, 16, 23, 20, 34, 20, 8, 11, 8, 9, 12, 20, 24, 25, 11, 14, 15, 13, 26, 16, 17, 18, 27, 19, 28, 21, 22, 29, 19, 30, 31, 23, 32, 23, 33 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 9, right 12, rtop 13, rbottom 26, parity same, 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 }, conformers { { x { { 19766, 10, -4 }, { -30427, 10, -4 }, { -47413, 10, -4 }, { 30471, 10, -4 }, { 17267, 10, -4 }, { 8312, 10, -4 }, { 2162, 10, -4 }, { 9185, 10, -4 }, { 10251, 10, -4 }, { 23743, 10, -4 }, { 16604, 10, -4 }, { -1164, 10, -3 }, { -21051, 10, -4 }, { 32546, 10, -4 }, { 18356, 10, -4 }, { -30138, 10, -4 }, { -20876, 10, -4 }, { 34096, 10, -4 }, { 27104, 10, -4 }, { 19381, 10, -4 }, { -39047, 10, -4 }, { -29783, 10, -4 }, { -38869, 10, -4 }, { 16226, 10, -4 }, { 3749, 10, -4 }, { -16226, 10, -4 }, { 38038, 10, -4 }, { 12942, 10, -4 }, { -13985, 10, -4 }, { 40861, 10, -4 }, { 28437, 10, -4 }, { -46118, 10, -4 }, { -29666, 10, -4 }, { 36402, 10, -4 } }, y { { 219, 10, -4 }, { -17562, 10, -4 }, { 24096, 10, -4 }, { -39892, 10, -4 }, { -30251, 10, -4 }, { 2494, 10, -4 }, { -17203, 10, -4 }, { -5113, 10, -4 }, { -30083, 10, -4 }, { 14034, 10, -4 }, { 13518, 10, -4 }, { -18484, 10, -4 }, { -7334, 10, -4 }, { 24569, 10, -4 }, { 23927, 10, -4 }, { -7385, 10, -4 }, { 333, 10, -3 }, { 34743, 10, -4 }, { 34447, 10, -4 }, { -3314, 10, -3 }, { 3229, 10, -4 }, { 13946, 10, -4 }, { 13895, 10, -4 }, { -28957, 10, -4 }, { -38794, 10, -4 }, { -28232, 10, -4 }, { 24866, 10, -4 }, { 23795, 10, -4 }, { 3518, 10, -4 }, { 4299, 10, -3 }, { 42448, 10, -4 }, { 3194, 10, -4 }, { 22239, 10, -4 }, { -42006, 10, -4 } }, z { { 16064, 10, -4 }, { -14984, 10, -4 }, { -396, 10, -4 }, { 649, 10, -4 }, { -15091, 10, -4 }, { -6933, 10, -4 }, { 5787, 10, -4 }, { 3728, 10, -4 }, { 8321, 10, -4 }, { 6543, 10, -4 }, { -5468, 10, -4 }, { 6048, 10, -4 }, { 4329, 10, -4 }, { 9491, 10, -4 }, { -14843, 10, -4 }, { -6256, 10, -4 }, { 13319, 10, -4 }, { 42, 10, -4 }, { -11973, 10, -4 }, { -3395, 10, -4 }, { -7849, 10, -4 }, { 11724, 10, -4 }, { 1139, 10, -4 }, { 17437, 10, -4 }, { 9727, 10, -4 }, { 7504, 10, -4 }, { 18851, 10, -4 }, { -2426, 10, -3 }, { 21726, 10, -4 }, { 2127, 10, -4 }, { -19202, 10, -4 }, { -1609, 10, -3 }, { 18735, 10, -4 }, { -6874, 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 "030CCC7900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 554699, 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 { 35652, 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 17397606068780934297", "104564 63 17111010344297386107", "11370993 144 13047871012149395916", "11477941 20 16394110672797051388", "11582403 64 15910195599686108272", "11640471 11 18262511619347151721", "11725454 13 16627977715426809520", "121448 382 17913207851654178600", "12173636 292 18050005785546852204", "12293681 160 17829081760993915966", "12539773 59 16092659725555097023", "12788726 201 17181365332211798538", "13004483 165 17689710857721780842", "13134695 92 18048036276811971999", "133893 2 18411140212233926547", "13590594 115 17833557799351612577", "13681431 1 18198075676746505190", "13965767 371 18113327618090180381", "14955137 171 17694533367476897107", "15163728 17 18263939897636126740", "17980427 23 18124280931355673370", "1813 80 17909275680346333742", "18981168 100 18188794815113078763", "20510252 161 17906743848664390891", "20600515 1 17627798504696753406", "20671657 1 18339367353353151305", "21285901 2 17122264971115934063", "21304303 282 17695033971536914780", "21524375 3 18045212997344953416", "22749437 52 18190458461789167161", "22907989 373 17542793456708280071", "23557571 272 16903846415401828416", "23558518 356 18261950851258586491", "23559900 14 18129932391031264499", "23598288 3 17396134007833072114", "26353 1 17767990644043230182", "340366 18 18055628426662054079", "350125 39 18263944282724025858", "4017518 198 18130503146275145150", "474 4 18334005112490965489", "532947 4 18412834590555799006", "6443956 14 18266740178069453666", "7364860 26 18341612568692042522", "81228 2 17257955701342298066", "84936 182 18343016709507615089", "9981440 41 18266733773835405155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44591, 10, -2 }, { 71, 10, -1 }, { 493, 10, -2 }, { 141, 10, -2 }, { 405, 10, -2 }, { 388, 10, -2 }, { -6, 10, -2 }, { -719, 10, -2 }, { -62, 10, -2 }, { -41, 10, -1 }, { -99, 10, -2 }, { -22, 10, -2 }, { -9, 10, -2 }, { -59, 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 { 965843, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2469, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 33, 18, 16, 14, 30, 26, 38, 34, 31, 10, 12, 21, 25, 20, 37, 24, 7, 35, 39, 15, 36, 23, 40, 32, 17, 4, 11, 5, 22, 28, 8, 9, 19, 29, 13, 3, 6, 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 { "32", "1 -0.08", "10 0.04", "11 0.23", "12 -0.18", "13 0.03", "14 -0.15", "15 -0.15", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.66", "21 -0.15", "22 -0.15", "23 0.19", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.09", "8 0.33", "9 0.2" } }, { 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 { 4, 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 20 anion", "5 1 6 8 10 11 rings", "6 10 11 14 15 18 19 rings", "6 13 16 17 21 22 23 rings" } } }, count { heavy-atom 23, 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 1 } } }