PC-Compound ::= { id { id cid 2807308 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 10, 8, 9, 12, 17, 6, 7, 10, 10, 11, 26, 8, 18, 19, 9, 20, 21, 22, 23, 24, 25, 12, 13, 14, 15, 27, 16, 28, 16, 29, 30, 31, 32, 33 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -17334, 10, -4 }, { -35867, 10, -4 }, { 27718, 10, -4 }, { -17143, 10, -4 }, { 3854, 10, -4 }, { -13088, 10, -4 }, { -29016, 10, -4 }, { -25036, 10, -4 }, { -40283, 10, -4 }, { -9754, 10, -4 }, { 13158, 10, -4 }, { 24849, 10, -4 }, { 10286, 10, -4 }, { 3392, 10, -3 }, { 19356, 10, -4 }, { 31172, 10, -4 }, { 23208, 10, -4 }, { -9498, 10, -4 }, { -5162, 10, -4 }, { -32354, 10, -4 }, { -26144, 10, -4 }, { -28427, 10, -4 }, { -22346, 10, -4 }, { -48752, 10, -4 }, { -43849, 10, -4 }, { 8098, 10, -4 }, { 1301, 10, -4 }, { 4315, 10, -3 }, { 1725, 10, -3 }, { 38241, 10, -4 }, { 12275, 10, -4 }, { 27137, 10, -4 }, { 26906, 10, -4 } }, y { { 2518, 10, -3 }, { -12929, 10, -4 }, { 15263, 10, -4 }, { 2243, 10, -4 }, { 12401, 10, -4 }, { -4912, 10, -4 }, { -2848, 10, -4 }, { -6751, 10, -4 }, { -4758, 10, -4 }, { 12356, 10, -4 }, { 1775, 10, -4 }, { 3493, 10, -4 }, { -10207, 10, -4 }, { -7065, 10, -4 }, { -20764, 10, -4 }, { -19193, 10, -4 }, { 16715, 10, -4 }, { -14784, 10, -4 }, { 34, 10, -3 }, { 3172, 10, -4 }, { -12634, 10, -4 }, { 2838, 10, -4 }, { -13227, 10, -4 }, { -9808, 10, -4 }, { 4848, 10, -4 }, { 21642, 10, -4 }, { -11611, 10, -4 }, { -5912, 10, -4 }, { -30188, 10, -4 }, { -27408, 10, -4 }, { 16806, 10, -4 }, { 8671, 10, -4 }, { 26266, 10, -4 } }, z { { 15722, 10, -4 }, { -11393, 10, -4 }, { -8123, 10, -4 }, { 2841, 10, -4 }, { 6387, 10, -4 }, { -9178, 10, -4 }, { 9564, 10, -4 }, { -18435, 10, -4 }, { -495, 10, -4 }, { 8007, 10, -4 }, { 5358, 10, -4 }, { -1871, 10, -4 }, { 11692, 10, -4 }, { -2796, 10, -4 }, { 10769, 10, -4 }, { 3523, 10, -4 }, { -2157, 10, -3 }, { -6094, 10, -4 }, { -14567, 10, -4 }, { 18036, 10, -4 }, { 13625, 10, -4 }, { -22535, 10, -4 }, { -26837, 10, -4 }, { 4253, 10, -4 }, { -4397, 10, -4 }, { 5955, 10, -4 }, { 17626, 10, -4 }, { -8413, 10, -4 }, { 15741, 10, -4 }, { 2816, 10, -4 }, { -21971, 10, -4 }, { -2787, 10, -3 }, { -25402, 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 "002AD60C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 758737, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "11221954 11 15285930254548895572", "11578080 2 18196063634671203696", "12553582 1 18060132172001703695", "13538477 17 18199750241265864057", "15342816 4 17845927562903880175", "15375462 175 17489318464078744109", "15375462 189 18343021129318794555", "16752209 62 17916579831032149657", "16945 1 18337388365213875473", "18186145 218 17240198824639169073", "18522851 12 18202007676350980455", "18981168 100 11748067754805291849", "19422 9 18341341015142364307", "19786989 88 17531811379961838372", "200 152 18408036299461518331", "20361792 2 17987782107923294477", "20600515 1 17058653941851735496", "20671657 53 17823406111555656402", "21639500 275 17894922862005426268", "21731516 1 18059846285966771643", "22112679 90 18202009793553521377", "228727 97 18341343278484958976", "232386 152 17917703587338731378", "23419403 2 16248758155860201208", "23557571 272 17274826831265594792", "23598288 3 18198916816052815345", "23598291 2 18193014629002839372", "23598294 1 17845950536647393497", "465052 167 18130509751513021935", "603831 33 18342181080744208448", "6049 1 15792033154659073168", "6992083 37 17905894673690508896", "77492 1 18340496590149065080", "7832392 63 18048323249716060760", "90525 40 18129106619344448315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 332, 10, 0 }, { 641, 10, -2 }, { 224, 10, -2 }, { 173, 10, -2 }, { 165, 10, -2 }, { 79, 10, -2 }, { 74, 10, -2 }, { -216, 10, -2 }, { 115, 10, -2 }, { -31, 10, -2 }, { -44, 10, -2 }, { 11, 10, -2 }, { 4, 10, -1 }, { -224, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 680024, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1933, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 74, 32, 23, 68, 52, 67, 17, 49, 31, 61, 9, 38, 7, 77, 71, 33, 58, 19, 60, 83, 78, 2, 26, 69, 79, 42, 55, 43, 3, 45, 39, 6, 15, 70, 73, 12, 41, 34, 59, 66, 25, 82, 37, 36, 63, 21, 50, 4, 27, 28, 72, 24, 81, 30, 56, 76, 48, 14, 29, 54, 57, 80, 65, 51, 40, 20, 8, 44, 64, 75, 47, 35, 62, 11, 16, 22, 46, 5, 13, 53, 18, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.38", "10 0.5", "11 0.12", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.28", "2 -0.56", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "4 -0.66", "5 -0.55", "6 0.3", "7 0.3", "8 0.28", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 11 12 13 14 15 16 rings", "6 2 4 6 7 8 9 rings" } } }, count { heavy-atom 17, 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 } }