PC-Compounds ::= { { id { id cid 46948651 }, 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, 49 }, element { o, o, o, o, n, n, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 10, 18, 22, 26, 19, 28, 29, 19, 23, 40, 25, 28, 8, 9, 12, 10, 15, 13, 16, 11, 14, 19, 14, 30, 17, 20, 31, 18, 32, 21, 33, 22, 34, 35, 36, 37, 38, 22, 39, 24, 25, 27, 41, 42, 43, 44, 45, 28, 46, 47, 48, 49 }, order { single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, 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, 49 }, conformers { { x { { -5613, 10, -4 }, { 78256, 10, -4 }, { -24348, 10, -4 }, { -82385, 10, -4 }, { -27371, 10, -4 }, { -63214, 10, -4 }, { 22918, 10, -4 }, { 14563, 10, -4 }, { 37206, 10, -4 }, { 821, 10, -4 }, { -5293, 10, -4 }, { 17057, 10, -4 }, { 45165, 10, -4 }, { 3202, 10, -4 }, { 16473, 10, -4 }, { 43044, 10, -4 }, { 5896, 10, -3 }, { 3948, 10, -4 }, { -19677, 10, -4 }, { 39266, 10, -4 }, { 56838, 10, -4 }, { 64796, 10, -4 }, { -41474, 10, -4 }, { -47487, 10, -4 }, { -49708, 10, -4 }, { 83555, 10, -4 }, { -61356, 10, -4 }, { -68701, 10, -4 }, { -89442, 10, -4 }, { 23284, 10, -4 }, { -887, 10, -4 }, { 25807, 10, -4 }, { 36989, 10, -4 }, { 65269, 10, -4 }, { 339, 10, -4 }, { 32259, 10, -4 }, { 34117, 10, -4 }, { 46964, 10, -4 }, { 60711, 10, -4 }, { -22397, 10, -4 }, { -41479, 10, -4 }, { -46154, 10, -4 }, { 94388, 10, -4 }, { 79738, 10, -4 }, { 81913, 10, -4 }, { -662, 10, -2 }, { -87108, 10, -4 }, { -87317, 10, -4 }, { -100149, 10, -4 } }, y { { -14401, 10, -4 }, { -3059, 10, -4 }, { 21696, 10, -4 }, { -5044, 10, -4 }, { -1325, 10, -4 }, { 7863, 10, -4 }, { 4852, 10, -4 }, { -5497, 10, -4 }, { 2884, 10, -4 }, { -3341, 10, -4 }, { 8507, 10, -4 }, { 1689, 10, -3 }, { 6141, 10, -4 }, { 18659, 10, -4 }, { -18694, 10, -4 }, { -2367, 10, -4 }, { 4144, 10, -4 }, { -23638, 10, -4 }, { 10283, 10, -4 }, { 11789, 10, -4 }, { -4367, 10, -4 }, { -111, 10, -3 }, { -2628, 10, -4 }, { -15026, 10, -4 }, { 8409, 10, -4 }, { -8465, 10, -4 }, { -15991, 10, -4 }, { -4355, 10, -4 }, { 719, 10, -3 }, { 25066, 10, -4 }, { 28165, 10, -4 }, { -23984, 10, -4 }, { -4962, 10, -4 }, { 6642, 10, -4 }, { -3306, 10, -3 }, { 4705, 10, -4 }, { 21234, 10, -4 }, { 13919, 10, -4 }, { -8482, 10, -4 }, { -10086, 10, -4 }, { -23996, 10, -4 }, { 18498, 10, -4 }, { -9347, 10, -4 }, { -18552, 10, -4 }, { -1727, 10, -4 }, { -25585, 10, -4 }, { 14233, 10, -4 }, { 11614, 10, -4 }, { 4988, 10, -4 } }, z { { -8458, 10, -4 }, { 2933, 10, -4 }, { -1727, 10, -4 }, { 2796, 10, -4 }, { 1663, 10, -4 }, { 686, 10, -4 }, { 996, 10, -4 }, { -3561, 10, -4 }, { 1308, 10, -4 }, { -3767, 10, -4 }, { 288, 10, -4 }, { 5141, 10, -4 }, { -9676, 10, -4 }, { 4788, 10, -4 }, { -8438, 10, -4 }, { 12838, 10, -4 }, { -913, 10, -3 }, { -11257, 10, -4 }, { -109, 10, -4 }, { -222, 10, -2 }, { 13383, 10, -4 }, { 2399, 10, -4 }, { 1993, 10, -4 }, { 3862, 10, -4 }, { 468, 10, -4 }, { 15029, 10, -4 }, { 4145, 10, -4 }, { 2523, 10, -4 }, { 1083, 10, -4 }, { 8721, 10, -4 }, { 8149, 10, -4 }, { -9756, 10, -4 }, { 21494, 10, -4 }, { -17626, 10, -4 }, { -15112, 10, -4 }, { -26735, 10, -4 }, { -20159, 10, -4 }, { -29702, 10, -4 }, { 2264, 10, -3 }, { 3082, 10, -4 }, { 5108, 10, -4 }, { -1039, 10, -4 }, { 13701, 10, -4 }, { 16941, 10, -4 }, { 23507, 10, -4 }, { 5599, 10, -4 }, { 9139, 10, -4 }, { -8707, 10, -4 }, { 1531, 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 "02CC612B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1012044, 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 { 407, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18272927254779893448", "10050765 1 18054232020507575009", "10299344 5 17894349986366577785", "106641 1 18342170086297759824", "11135926 11 18341604907146016511", "11524674 6 17704072923965358647", "11646440 116 17489591173127619304", "11719270 70 18341895177661886895", "11963148 33 18410288138015351047", "12035758 1 17632287996025852520", "12166972 35 17458065984252516908", "12236239 1 18113900468644150460", "12516196 113 17775569741366314785", "12838862 33 18130775751458171279", "13533116 47 16950557770921746912", "13540713 4 17913493436946253516", "14251764 46 17603586326866177457", "15183329 4 16370721534826756585", "15198563 99 14201665429909278558", "15840311 113 18261396689852601772", "15849732 13 18408321095270686788", "15927050 60 17551794046093566684", "18608769 82 18201717374894346327", "19841028 212 17822846477813250658", "20028762 73 17702944871768386407", "20771845 171 18187660076522620806", "21150785 3 13551471462211273155", "21267235 1 18411138026828464472", "21781051 124 18338815493122054198", "21792934 111 18271799134175077016", "21792961 116 18187354399177888853", "22149856 69 18058748913549233563", "22224240 67 17846776321419382423", "22311459 1 18343584048816995981", "22956985 138 17976539412783995254", "23516275 137 17677625167801477283", "23522609 53 18044687302176319445", "23559900 14 16081661079352711388", "23569917 315 18341621369645359638", "249057 25 17822304456992804084", "249057 3 16298109808798709714", "3004659 81 17821726152483319760", "3178227 256 18272654566652142624", "335352 9 18271807955546746781", "350125 39 18341613745502837252", "4093350 32 16343714183580038751", "4325135 7 18113901559117333837", "465052 167 18261396684301560914", "469060 322 18129399140935587736", "5104073 3 18058454192387200819", "5283156 175 17967814942007771424", "58260988 647 15338020576267269780", "59682541 35 18130503119170523890", "59755656 215 18131077017127509815", "6081469 158 15936405633045980886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56337, 10, -2 }, { 2347, 10, -2 }, { 179, 10, -2 }, { 119, 10, -2 }, { 1887, 10, -2 }, { 22, 10, -2 }, { -25, 10, -2 }, { 265, 10, -2 }, { 63, 10, -1 }, { 83, 10, -2 }, { -29, 10, -2 }, { -232, 10, -2 }, { 5, 10, -2 }, { -69, 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 { 1249922, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3034, 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, 10, 13, 24, 26, 21, 3, 18, 16, 22, 7, 9, 19, 14, 23, 11, 2, 15, 27, 5, 25, 20, 12, 6, 17, 4, 8 } } } } }, 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 0.14", "11 0.09", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.01", "19 0.54", "2 -0.36", "20 0.14", "21 -0.15", "22 0.08", "23 0.12", "24 -0.15", "25 0.16", "26 0.28", "27 -0.15", "28 0.39", "29 0.28", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.36", "40 0.37", "41 0.15", "42 0.15", "46 0.15", "5 -0.55", "6 -0.62" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 1 8 10 15 18 rings", "6 6 23 24 25 27 28 rings", "6 7 8 10 11 12 14 rings", "6 9 13 16 17 21 22 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 2 } } }