PC-Compounds ::= { { id { id cid 61102032 }, 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 }, element { s, f, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 13, 20, 14, 12, 8, 12, 24, 9, 34, 35, 10, 11, 12, 9, 14, 16, 13, 15, 10, 22, 14, 23, 17, 18, 25, 26, 27, 28, 19, 29, 19, 30, 31, 21, 32, 33, 36, 37, 38 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 27144, 10, -4 }, { -49145, 10, -4 }, { -382, 10, -4 }, { 8843, 10, -4 }, { -31679, 10, -4 }, { -15074, 10, -4 }, { -4074, 10, -3 }, { 22751, 10, -4 }, { -29874, 10, -4 }, { -17042, 10, -4 }, { -2594, 10, -3 }, { -1697, 10, -4 }, { 32065, 10, -4 }, { -38773, 10, -4 }, { 27046, 10, -4 }, { -54581, 10, -4 }, { 45676, 10, -4 }, { 40656, 10, -4 }, { 49972, 10, -4 }, { 27365, 10, -4 }, { 23409, 10, -4 }, { -8867, 10, -4 }, { -24632, 10, -4 }, { 6604, 10, -4 }, { 20597, 10, -4 }, { -57551, 10, -4 }, { -61989, 10, -4 }, { -5516, 10, -3 }, { 53111, 10, -4 }, { 4402, 10, -3 }, { 60569, 10, -4 }, { 37411, 10, -4 }, { 20407, 10, -4 }, { -23677, 10, -4 }, { -40851, 10, -4 }, { 23582, 10, -4 }, { 30332, 10, -4 }, { 13277, 10, -4 } }, y { { 19378, 10, -4 }, { -18127, 10, -4 }, { -24307, 10, -4 }, { -3901, 10, -4 }, { 26114, 10, -4 }, { -6919, 10, -4 }, { 3777, 10, -4 }, { -6595, 10, -4 }, { 12173, 10, -4 }, { 6826, 10, -4 }, { -15317, 10, -4 }, { -12502, 10, -4 }, { 2995, 10, -4 }, { -9968, 10, -4 }, { -19236, 10, -4 }, { 9269, 10, -4 }, { -55, 10, -4 }, { -22287, 10, -4 }, { -12696, 10, -4 }, { 28446, 10, -4 }, { 42931, 10, -4 }, { 13607, 10, -4 }, { -26048, 10, -4 }, { 5407, 10, -4 }, { -27237, 10, -4 }, { 14307, 10, -4 }, { 1435, 10, -4 }, { 16343, 10, -4 }, { 7269, 10, -4 }, { -3212, 10, -3 }, { -15071, 10, -4 }, { 27957, 10, -4 }, { 23718, 10, -4 }, { 32048, 10, -4 }, { 3028, 10, -3 }, { 48301, 10, -4 }, { 48024, 10, -4 }, { 43763, 10, -4 } }, z { { 10133, 10, -4 }, { 4518, 10, -4 }, { -6198, 10, -4 }, { 812, 10, -4 }, { -2972, 10, -4 }, { -1407, 10, -4 }, { 843, 10, -4 }, { 877, 10, -4 }, { -1605, 10, -4 }, { -273, 10, -3 }, { 104, 10, -3 }, { -2578, 10, -4 }, { 4853, 10, -4 }, { 2165, 10, -4 }, { -3163, 10, -4 }, { 2088, 10, -4 }, { 4787, 10, -4 }, { -3228, 10, -4 }, { 746, 10, -4 }, { -5569, 10, -4 }, { -3413, 10, -4 }, { -5035, 10, -4 }, { 2155, 10, -4 }, { 4218, 10, -4 }, { -646, 10, -3 }, { -7172, 10, -4 }, { 4001, 10, -4 }, { 10428, 10, -4 }, { 7841, 10, -4 }, { -6387, 10, -4 }, { 69, 10, -3 }, { -989, 10, -3 }, { -12575, 10, -4 }, { -4733, 10, -4 }, { -2206, 10, -4 }, { -12955, 10, -4 }, { 3376, 10, -4 }, { 666, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A457D000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 728036, 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 { 35521, 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 { "10074138 170 15449423884220169466", "10366900 7 17603305946779255458", "11045977 3 18186805785762049939", "12107183 9 17469313738827367866", "12403259 226 18335979787744844980", "12403260 363 18413101771306140615", "12507557 5 18412543189012524265", "12596602 18 15647351731085160157", "13583140 156 17677587840008194771", "138480 1 18410292532162065948", "14026960 21 18338800133922688907", "14341114 176 18412549777576856225", "14466204 15 18265044743982322218", "14866123 147 16828971284099890618", "15003188 100 18337936919101877621", "15196674 1 18411699911118312945", "1601671 61 18411699873065013436", "17492 89 18337391646732861491", "17844677 252 18411707594836015003", "18785283 64 18263924505043036688", "19930381 70 18193554691060131689", "21033648 29 17845633873045532706", "21065198 57 18410575093464445435", "21133410 127 17896593075777182869", "21503847 285 18334293175942272472", "21709351 56 18412256229626554831", "23402539 116 18335416859947021471", "23558518 356 18122329449126346858", "23559900 14 18410851057923905107", "3004659 81 18190186681587852518", "345986 75 17244397735545749338", "350125 39 18410859871086260405", "351380 180 18411416202674361731", "3545911 37 18342175527298760242", "4214541 1 18411699846635911147", "474 4 18191018105002301408", "5104073 3 18411419505646813403", "5281201 14 18411983563611781150", "7495541 125 18334016094780499914", "77779 3 18411138004694582738", "9709674 26 18336829787606019059", "9981440 41 17760925547569623528" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41291, 10, -2 }, { 112, 10, -1 }, { 368, 10, -2 }, { 76, 10, -2 }, { 59, 10, -1 }, { 38, 10, -1 }, { -6, 10, -2 }, { -11, 10, -1 }, { -12, 10, -1 }, { -303, 10, -2 }, { 68, 10, -2 }, { -28, 10, -2 }, { 15, 10, -2 }, { 39, 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 { 862637, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2386, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 7, 33, 30, 37, 24, 6, 22, 25, 8, 14, 10, 17, 4, 20, 23, 27, 12, 34, 13, 11, 26, 29, 32, 31, 35, 21, 18, 9, 36, 16, 28, 5, 1, 15, 3, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.33", "10 -0.15", "11 -0.15", "12 0.54", "13 0.1", "14 0.19", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.23", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "34 0.4", "35 0.4", "4 -0.55", "5 -0.9", "6 0.09", "7 -0.14", "8 0.12", "9 0.1" } }, { 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 { 5, 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 21 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 6 7 9 10 11 14 rings", "6 8 13 15 17 18 19 rings" } } }, count { heavy-atom 21, 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 10 } } }