PC-Compounds ::= { { id { id cid 10810131 }, 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, 50, 51, 52 }, element { o, o, o, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 10, 17, 12, 21, 29, 6, 7, 11, 6, 8, 9, 12, 8, 10, 30, 15, 31, 32, 13, 14, 33, 16, 14, 34, 35, 36, 37, 38, 18, 19, 20, 39, 40, 21, 41, 22, 42, 24, 25, 23, 23, 43, 44, 26, 45, 27, 46, 28, 47, 28, 48, 49, 50, 51, 52 }, order { single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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, 50, 51, 52 }, conformers { { x { { 3217, 10, -3 }, { -31503, 10, -4 }, { -72192, 10, -4 }, { -3384, 10, -4 }, { -6354, 10, -4 }, { -12695, 10, -4 }, { 9025, 10, -4 }, { 7307, 10, -4 }, { -12547, 10, -4 }, { 20046, 10, -4 }, { -537, 10, -3 }, { -26594, 10, -4 }, { 18151, 10, -4 }, { 5051, 10, -4 }, { -12354, 10, -4 }, { -36581, 10, -4 }, { 4256, 10, -3 }, { -49755, 10, -4 }, { -32139, 10, -4 }, { 55407, 10, -4 }, { -59058, 10, -4 }, { -41443, 10, -4 }, { -54902, 10, -4 }, { 59127, 10, -4 }, { 63476, 10, -4 }, { 71072, 10, -4 }, { 75419, 10, -4 }, { 79217, 10, -4 }, { -81159, 10, -4 }, { 15101, 10, -4 }, { -7278, 10, -4 }, { -22911, 10, -4 }, { -15344, 10, -4 }, { 25885, 10, -4 }, { 3958, 10, -4 }, { -2098, 10, -4 }, { -17889, 10, -4 }, { -1696, 10, -3 }, { 4065, 10, -3 }, { 43938, 10, -4 }, { -53224, 10, -4 }, { -21776, 10, -4 }, { -38199, 10, -4 }, { -61588, 10, -4 }, { 5285, 10, -3 }, { 60608, 10, -4 }, { 74027, 10, -4 }, { 81759, 10, -4 }, { 88515, 10, -4 }, { -91166, 10, -4 }, { -7879, 10, -3 }, { -81591, 10, -4 } }, y { { 2511, 10, -4 }, { -12681, 10, -4 }, { 6074, 10, -4 }, { 1426, 10, -4 }, { -17778, 10, -4 }, { -8043, 10, -4 }, { -2316, 10, -4 }, { -14193, 10, -4 }, { -29824, 10, -4 }, { 6368, 10, -4 }, { 13006, 10, -4 }, { -7546, 10, -4 }, { 17556, 10, -4 }, { 21085, 10, -4 }, { -41912, 10, -4 }, { -737, 10, -4 }, { 11518, 10, -4 }, { -6, 10, -2 }, { 5082, 10, -4 }, { 6341, 10, -4 }, { 5744, 10, -4 }, { 11427, 10, -4 }, { 11758, 10, -4 }, { 9991, 10, -4 }, { -2054, 10, -4 }, { 518, 10, -3 }, { -6865, 10, -4 }, { -3248, 10, -4 }, { 12732, 10, -4 }, { -19669, 10, -4 }, { -32496, 10, -4 }, { -27772, 10, -4 }, { 15163, 10, -4 }, { 24709, 10, -4 }, { 30169, 10, -4 }, { -44591, 10, -4 }, { -3983, 10, -3 }, { -5056, 10, -3 }, { 21459, 10, -4 }, { 12519, 10, -4 }, { -5205, 10, -4 }, { 5052, 10, -4 }, { 16111, 10, -4 }, { 16853, 10, -4 }, { 16529, 10, -4 }, { -4962, 10, -4 }, { 799, 10, -3 }, { -13434, 10, -4 }, { -6998, 10, -4 }, { 1203, 10, -3 }, { 23391, 10, -4 }, { 7768, 10, -4 } }, z { { -1453, 10, -4 }, { -19166, 10, -4 }, { 692, 10, -4 }, { -9036, 10, -4 }, { 1976, 10, -4 }, { -5416, 10, -4 }, { -3887, 10, -4 }, { 2949, 10, -4 }, { 7874, 10, -4 }, { -6632, 10, -4 }, { -16564, 10, -4 }, { -8912, 10, -4 }, { -13887, 10, -4 }, { -19082, 10, -4 }, { -1511, 10, -4 }, { -8, 10, -3 }, { -4542, 10, -4 }, { -398, 10, -3 }, { 11548, 10, -4 }, { 1229, 10, -4 }, { 4252, 10, -4 }, { 19779, 10, -4 }, { 16131, 10, -4 }, { 14119, 10, -4 }, { -6368, 10, -4 }, { 19481, 10, -4 }, { -1004, 10, -4 }, { 1192, 10, -3 }, { 9569, 10, -4 }, { 8077, 10, -4 }, { 17121, 10, -4 }, { 10808, 10, -4 }, { -202, 10, -2 }, { -16422, 10, -4 }, { -24881, 10, -4 }, { -4266, 10, -4 }, { -10728, 10, -4 }, { 3366, 10, -4 }, { -262, 10, -4 }, { -15401, 10, -4 }, { -13179, 10, -4 }, { 14735, 10, -4 }, { 29027, 10, -4 }, { 22985, 10, -4 }, { 2011, 10, -3 }, { -16436, 10, -4 }, { 29548, 10, -4 }, { -6888, 10, -4 }, { 16098, 10, -4 }, { 5182, 10, -4 }, { 10435, 10, -4 }, { 19324, 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 "00A4F31300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 914182, 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 { 45771, 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 { "10299344 5 14129060305076679032", "11443803 9 17918270949052014079", "11524674 6 17458347454897148755", "117089 54 11603981313453016609", "12107183 9 18261394476968283284", "12236239 1 18272373053875281535", "12633257 1 18261111919907403068", "13140716 1 17970071256021826652", "13540713 4 17754166496968191574", "13540713 5 17826240875901777566", "13673619 4 13262396678462266438", "13782708 43 15140962902164905040", "13914758 101 17060345093887912946", "14347424 109 18410571817243422128", "14767858 380 11312057647313731936", "14840074 17 18040992930300399490", "14856354 85 14779267496782684959", "14955137 171 17095812104541726108", "15183329 4 16917354731897818426", "15352257 5 14562527371528569192", "15537594 2 17530957000136499082", "15684393 108 16298390116368028450", "15849732 13 18260270749992768781", "16994733 274 15769508534220825331", "18335252 98 14490193813352512024", "18643901 69 12757146861830910817", "19141452 34 18335982064721122622", "20105231 36 17385726868747423642", "20554085 129 17988635285670261347", "21150785 3 12391509780462505288", "21267235 1 17458341915190864540", "21403212 168 18335138674582417339", "21756936 100 18273494585674166623", "21781055 127 18269016218505010804", "21792961 116 16443332149212276974", "22122407 14 16988282101176471088", "22224240 67 18411418406319489291", "23559900 14 18115858780700509788", "23569917 315 18336272331322743515", "23569943 247 18264478487116014994", "23845131 108 17472976208408977156", "24893992 56 18342459275310099161", "2838139 119 16702016478529904713", "3009799 131 13686296868154678842", "312425 54 18343011225725661722", "3178227 256 17676212368067811213", "335352 9 18187365458365267974", "4073 2 18272368733207233962", "4093350 32 17917713448927177894", "4098825 35 14476419071296776977", "4325135 7 12179848299427181018", "5104073 3 18116430543641784584", "5207 217 12463569582287794364", "5265222 85 14490486308798443280", "5385378 56 18336547118728854370", "54039377 194 16878216469431527914", "57527306 92 17203607060946494089", "58260988 521 16370731413436283635", "59755656 520 18409444808580746407", "6058803 2 17683256015632939575", "6691757 9 18272660077180073187", "7226269 152 18272653450103544608" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57422, 10, -2 }, { 2081, 10, -2 }, { 249, 10, -2 }, { 171, 10, -2 }, { 1453, 10, -2 }, { 305, 10, -2 }, { -2, 10, -1 }, { -681, 10, -2 }, { -1127, 10, -2 }, { -154, 10, -2 }, { 37, 10, -2 }, { 3, 10, -2 }, { -75, 10, -2 }, { -122, 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 { 126249, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3112, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 228, 150, 332, 341, 256, 568, 319, 152, 305, 552, 111, 555, 563, 171, 235, 153, 90, 599, 198, 117, 608, 325, 209, 617, 255, 137, 168, 164, 571, 352, 10, 155, 38, 240, 141, 79, 416, 379, 134, 286, 460, 323, 239, 136, 126, 334, 566, 345, 342, 499, 337, 252, 268, 308, 11, 605, 421, 143, 536, 330, 283, 245, 488, 135, 184, 200, 116, 359, 217, 17, 301, 199, 373, 263, 300, 2, 310, 596, 25, 316, 178, 138, 598, 388, 307, 508, 76, 261, 1, 369, 195, 33, 427, 130, 119, 243, 89, 189, 279, 290, 86, 32, 40, 354, 364, 58, 118, 28, 456, 304, 203, 29, 444, 115, 321, 149, 318, 5, 450, 82, 39, 176, 7, 559, 218, 124, 12, 55, 95, 163, 434, 83, 609, 205, 72, 232, 394, 4, 93, 236, 56, 35, 23, 101, 61, 37, 49, 47, 31, 100, 97, 315, 19, 6, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.36", "10 0.12", "11 -0.18", "12 0.57", "13 -0.15", "14 -0.15", "16 0.09", "17 0.42", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "4 0.33", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.18", "6 -0.24", "7 -0.2", "8 -0.15", "9 0.18" } }, { 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 { 7, 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 { "9", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "5 4 5 6 7 8 rings", "6 16 18 19 21 22 23 rings", "6 20 24 25 26 27 28 rings", "6 4 7 10 11 13 14 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 1 } } }