PC-Compounds ::= { { id { id cid 54677759 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 16, 39, 4, 8, 13, 5, 6, 7, 9, 10, 26, 27, 11, 28, 29, 9, 12, 15, 11, 30, 31, 32, 33, 16, 17, 14, 16, 19, 18, 34, 18, 35, 36, 20, 37, 38, 21, 22, 23, 40, 24, 41, 25, 42, 25, 43, 44 }, order { double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -7293, 10, -4 }, { -1346, 10, -3 }, { 9772, 10, -4 }, { 19942, 10, -4 }, { 30985, 10, -4 }, { 19245, 10, -4 }, { 43825, 10, -4 }, { 14461, 10, -4 }, { 27596, 10, -4 }, { 33343, 10, -4 }, { 41858, 10, -4 }, { 7249, 10, -4 }, { -3325, 10, -4 }, { -11621, 10, -4 }, { 34152, 10, -4 }, { -6531, 10, -4 }, { 13884, 10, -4 }, { 27148, 10, -4 }, { -25567, 10, -4 }, { -34401, 10, -4 }, { -3955, 10, -3 }, { -37461, 10, -4 }, { -4776, 10, -3 }, { -4567, 10, -3 }, { -50821, 10, -4 }, { 13035, 10, -4 }, { 14686, 10, -4 }, { 48011, 10, -4 }, { 51052, 10, -4 }, { 38462, 10, -4 }, { 3252, 10, -3 }, { 36933, 10, -4 }, { 51638, 10, -4 }, { 44443, 10, -4 }, { 8833, 10, -4 }, { 32145, 10, -4 }, { -30362, 10, -4 }, { -25111, 10, -4 }, { -22629, 10, -4 }, { -37278, 10, -4 }, { -33635, 10, -4 }, { -51775, 10, -4 }, { -48074, 10, -4 }, { -57219, 10, -4 } }, y { { -16505, 10, -4 }, { 31388, 10, -4 }, { -3399, 10, -4 }, { -1246, 10, -3 }, { -5618, 10, -4 }, { -27204, 10, -4 }, { -12421, 10, -4 }, { 9103, 10, -4 }, { 8156, 10, -4 }, { -33373, 10, -4 }, { -2761, 10, -3 }, { 20975, 10, -4 }, { -5278, 10, -4 }, { 7371, 10, -4 }, { 19991, 10, -4 }, { 19499, 10, -4 }, { 32646, 10, -4 }, { 32141, 10, -4 }, { 4841, 10, -4 }, { -1317, 10, -4 }, { 6555, 10, -4 }, { -14913, 10, -4 }, { 832, 10, -4 }, { -20637, 10, -4 }, { -12764, 10, -4 }, { -317, 10, -2 }, { -29539, 10, -4 }, { -8377, 10, -4 }, { -10436, 10, -4 }, { -31479, 10, -4 }, { -4425, 10, -3 }, { -29782, 10, -4 }, { -32548, 10, -4 }, { 1982, 10, -3 }, { 42266, 10, -4 }, { 41325, 10, -4 }, { 13964, 10, -4 }, { -1613, 10, -4 }, { 29657, 10, -4 }, { 17166, 10, -4 }, { -21176, 10, -4 }, { 6963, 10, -4 }, { -31218, 10, -4 }, { -1722, 10, -3 } }, z { { 11078, 10, -4 }, { 6803, 10, -4 }, { 3915, 10, -4 }, { 1904, 10, -4 }, { -2976, 10, -4 }, { 413, 10, -3 }, { -6328, 10, -4 }, { 59, 10, -3 }, { -3739, 10, -4 }, { 3654, 10, -4 }, { -7776, 10, -4 }, { 1322, 10, -4 }, { 8395, 10, -4 }, { 9469, 10, -4 }, { -762, 10, -3 }, { 6128, 10, -4 }, { -2558, 10, -4 }, { -6958, 10, -4 }, { 14517, 10, -4 }, { 4058, 10, -4 }, { -6241, 10, -4 }, { 4641, 10, -4 }, { -15959, 10, -4 }, { -5075, 10, -4 }, { -15375, 10, -4 }, { -3709, 10, -4 }, { 13809, 10, -4 }, { -15611, 10, -4 }, { 168, 10, -3 }, { 13179, 10, -4 }, { 2598, 10, -4 }, { -17342, 10, -4 }, { -8011, 10, -4 }, { -11082, 10, -4 }, { -2222, 10, -4 }, { -994, 10, -3 }, { 18243, 10, -4 }, { 23398, 10, -4 }, { 9433, 10, -4 }, { -6807, 10, -4 }, { 12653, 10, -4 }, { -23974, 10, -4 }, { -4608, 10, -4 }, { -22936, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034250FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 595303, 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 { 35832, 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 { "10498660 4 17168963713166035069", "10622 236 18058713772296435087", "10693767 8 18201166516055001750", "10967382 1 18336284383300493824", "11387372 6 12022301313629309052", "12553582 1 18192162511654548266", "12892183 10 10087638243437951743", "13009979 54 17917160394134762371", "13140716 1 18122363512395505200", "13911987 19 17830752202007346205", "13944108 23 16167750280213501461", "1454969 45 18409729552839465230", "14767858 380 18263667133765469134", "16945 1 18264227901305992688", "17349148 13 18409442622336599248", "17357779 13 18041565736823794484", "17492 89 18411705400139875339", "20645477 70 18261958547617693977", "20775438 99 17981013596164297815", "21634736 98 18411419496766610611", "221357 26 18335692841797314519", "221490 88 18335710489190426515", "22393880 68 18041549309038279655", "23114952 82 18260257582024245485", "23379529 103 18202007607373450751", "235170 7 17822560733522307503", "23559900 14 18409447007577102216", "238 59 18265337385414871266", "24771293 8 18342742906418427344", "25147074 1 18131084718520752009", "266924 87 18408610283365907692", "2748010 2 17831604306623242328", "3004659 81 18341323419083728895", "4280585 95 18264759966049536882", "46194498 28 17750513069548903829", "463206 1 18342174526809107999", "5281201 14 18333448768292113127", "59682541 52 18267843117608666495", "6669772 16 17483104234738800544", "7471813 234 18340483374814107748", "9709674 26 18335146418160779291" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49777, 10, -2 }, { 962, 10, -2 }, { 403, 10, -2 }, { 119, 10, -2 }, { 815, 10, -2 }, { 74, 10, -2 }, { 11, 10, -2 }, { -577, 10, -2 }, { 441, 10, -2 }, { -436, 10, -2 }, { 15, 10, -2 }, { 11, 10, -1 }, { -6, 10, -2 }, { -82, 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 { 1126187, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2599, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 7, 8, 5, 6, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "12 0.03", "13 0.56", "14 -0.12", "15 -0.15", "16 0.05", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.53", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 0.29", "34 0.15", "35 0.15", "36 0.15", "39 0.45", "4 -0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.18", "6 0.18", "7 0.18", "8 -0.15" } }, { 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 { 28, 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 { "7", "1 1 acceptor", "1 2 donor", "5 3 4 5 8 9 rings", "6 20 21 22 23 24 25 rings", "6 3 8 12 13 14 16 rings", "6 4 5 6 7 10 11 rings", "6 8 9 12 15 17 18 rings" } } }, count { heavy-atom 25, 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 3 } } }