PC-Compounds ::= { { id { id cid 10668061 }, 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 { o, o, n, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 16, 17, 17, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 22, 28, 25, 29, 5, 10, 12, 8, 15, 18, 16, 12, 18, 15, 19, 19, 18, 41, 42, 11, 30, 31, 14, 32, 33, 13, 15, 16, 17, 34, 35, 36, 20, 21, 22, 23, 37, 24, 38, 26, 25, 39, 25, 40, 27, 43, 28, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, double, 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, 46, 47, 48 }, conformers { { x { { -65776, 10, -4 }, { 77154, 10, -4 }, { 4678, 10, -4 }, { -28224, 10, -4 }, { 3884, 10, -4 }, { -7956, 10, -4 }, { -36048, 10, -4 }, { -40001, 10, -4 }, { -22952, 10, -4 }, { 16256, 10, -4 }, { 27814, 10, -4 }, { -6123, 10, -4 }, { -14314, 10, -4 }, { 33753, 10, -4 }, { -26044, 10, -4 }, { -7876, 10, -4 }, { 45357, 10, -4 }, { -19241, 10, -4 }, { -44301, 10, -4 }, { 42906, 10, -4 }, { 58274, 10, -4 }, { -57224, 10, -4 }, { 53639, 10, -4 }, { 69006, 10, -4 }, { 66689, 10, -4 }, { -62314, 10, -4 }, { -74802, 10, -4 }, { -76449, 10, -4 }, { 90235, 10, -4 }, { 1295, 10, -3 }, { 19698, 10, -4 }, { 35741, 10, -4 }, { 24362, 10, -4 }, { 36886, 10, -4 }, { 25939, 10, -4 }, { -10979, 10, -4 }, { 32778, 10, -4 }, { 60164, 10, -4 }, { 51771, 10, -4 }, { 78879, 10, -4 }, { -16979, 10, -4 }, { -31707, 10, -4 }, { -57717, 10, -4 }, { -81734, 10, -4 }, { -84235, 10, -4 }, { 97331, 10, -4 }, { 92646, 10, -4 }, { 91576, 10, -4 } }, y { { 14473, 10, -4 }, { 24229, 10, -4 }, { -2039, 10, -3 }, { -4832, 10, -4 }, { -18812, 10, -4 }, { -15687, 10, -4 }, { 9, 10, -2 }, { 932, 10, -4 }, { -952, 10, -3 }, { -26837, 10, -4 }, { -17436, 10, -4 }, { -15441, 10, -4 }, { -10382, 10, -4 }, { -9571, 10, -4 }, { -4763, 10, -4 }, { -12631, 10, -4 }, { -534, 10, -4 }, { -10265, 10, -4 }, { 4208, 10, -4 }, { 12604, 10, -4 }, { -5526, 10, -4 }, { 10988, 10, -4 }, { 20959, 10, -4 }, { 2829, 10, -4 }, { 16073, 10, -4 }, { 14642, 10, -4 }, { 20771, 10, -4 }, { 20423, 10, -4 }, { 18594, 10, -4 }, { -32274, 10, -4 }, { -34381, 10, -4 }, { -23388, 10, -4 }, { -10333, 10, -4 }, { -16627, 10, -4 }, { -3438, 10, -4 }, { -10166, 10, -4 }, { 16495, 10, -4 }, { -15833, 10, -4 }, { 31264, 10, -4 }, { -1611, 10, -4 }, { -1322, 10, -3 }, { -5283, 10, -4 }, { 13141, 10, -4 }, { 24921, 10, -4 }, { 23805, 10, -4 }, { 26472, 10, -4 }, { 1553, 10, -3 }, { 10447, 10, -4 } }, z { { 796, 10, -3 }, { 473, 10, -3 }, { -5428, 10, -4 }, { 9474, 10, -4 }, { -18848, 10, -4 }, { 14778, 10, -4 }, { -10332, 10, -4 }, { 12395, 10, -4 }, { 32113, 10, -4 }, { 3, 10, -2 }, { 3981, 10, -4 }, { 1263, 10, -4 }, { -8574, 10, -4 }, { -7802, 10, -4 }, { -41, 10, -2 }, { -20682, 10, -4 }, { -4448, 10, -4 }, { 1894, 10, -3 }, { 135, 10, -4 }, { -769, 10, -4 }, { -5111, 10, -4 }, { -2003, 10, -4 }, { 2324, 10, -4 }, { -2017, 10, -4 }, { 1701, 10, -4 }, { -14245, 10, -4 }, { -11638, 10, -4 }, { 2013, 10, -4 }, { 3889, 10, -4 }, { 9225, 10, -4 }, { -6879, 10, -4 }, { 8686, 10, -4 }, { 11606, 10, -4 }, { -15614, 10, -4 }, { -12465, 10, -4 }, { -30733, 10, -4 }, { -23, 10, -3 }, { -7977, 10, -4 }, { 5221, 10, -4 }, { -2698, 10, -4 }, { 39428, 10, -4 }, { 35004, 10, -4 }, { -23916, 10, -4 }, { -1881, 10, -3 }, { 8694, 10, -4 }, { 6622, 10, -4 }, { -6347, 10, -4 }, { 11084, 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 "00A2C81D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 644998, 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 { 56083, 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 { "10006869 2 18337100160656278236", "10319926 262 17095252431738106626", "117089 54 11814167271986085709", "12035758 1 16660366961343087023", "12633257 1 16443069434573801886", "12838862 33 18272356586818253048", "13540713 5 15696048968368643287", "13668630 136 10231757782136297836", "13673619 4 10879988051962527555", "13911987 19 17275103912691358031", "14359421 15 12103575173261277324", "14556957 393 16845301518426534705", "14705955 166 17313377886088760757", "14767858 380 16487253245043222751", "14931854 50 16773803597518818056", "15183329 4 17060340721189342616", "15350500 55 18333729104802271220", "15475509 35 11242265064282181237", "15510800 12 10519700133022644436", "15705408 1 15767484368149062513", "1577012 14 18343576361432477286", "16994733 274 18340199696978500001", "17134984 74 12031786955614238356", "17492 54 17418373584282424971", "1768 4 18341338838258960497", "18335252 114 18201717311050020964", "18643901 69 11959733776448898281", "19246450 95 13696135268704804285", "19301679 30 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9583528611822462556", "57527293 21 15719683168608091558", "58902169 19 17774995769867384132", "6009941 240 18040718104012333888", "6058803 2 15766988341790483951", "6327066 14 18272368698414576630" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5502, 10, -1 }, { 2386, 10, -2 }, { 269, 10, -2 }, { 169, 10, -2 }, { 1316, 10, -2 }, { 2, 10, -1 }, { 72, 10, -2 }, { 2721, 10, -2 }, { -4, 10, -1 }, { 136, 10, -2 }, { -6, 10, -2 }, { -215, 10, -2 }, { -78, 10, -2 }, { 178, 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 { 1225245, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2952, 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 { 2, 36, 37, 10, 60, 45, 73, 34, 57, 68, 35, 29, 69, 17, 66, 48, 43, 54, 52, 23, 26, 38, 74, 41, 76, 53, 22, 25, 72, 67, 77, 55, 33, 71, 58, 65, 13, 16, 50, 42, 9, 19, 70, 64, 20, 61, 5, 75, 21, 47, 62, 63, 6, 11, 39, 15, 44, 12, 51, 46, 56, 78, 32, 24, 27, 31, 8, 79, 7, 3, 49, 14, 1, 59, 4, 30, 18, 40, 28 } } } } }, 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 -0.28", "10 0.26", "12 -0.03", "14 0.14", "15 0.19", "16 0.14", "17 -0.14", "18 0.51", "19 0.52", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.01", "29 0.28", "3 0.31", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.56", "40 0.15", "41 0.4", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "5 -0.71", "6 -0.58", "7 -0.57", "8 -0.71", "9 -0.85" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 5 acceptor", "1 9 donor", "3 7 8 19 cation", "4 4 6 9 18 cation", "5 1 22 26 27 28 rings", "5 3 5 12 13 16 rings", "5 4 7 8 15 19 rings", "6 17 20 21 23 24 25 rings", "6 4 6 12 13 15 18 rings" } } }, count { heavy-atom 29, 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 6 } } }