PC-Compound ::= { id { id cid 225297 }, 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 { o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15 }, aid2 { 10, 13, 10, 4, 5, 10, 6, 16, 17, 7, 18, 19, 8, 20, 21, 9, 22, 23, 11, 24, 25, 12, 26, 27, 28, 29, 30, 31, 32, 33, 14, 34, 35, 15, 36, 37, 38 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 { { 15342, 10, -4 }, { -737, 10, -4 }, { -5892, 10, -4 }, { -19854, 10, -4 }, { -1334, 10, -4 }, { -29052, 10, -4 }, { 4103, 10, -4 }, { -43703, 10, -4 }, { 9147, 10, -4 }, { 2645, 10, -4 }, { -5254, 10, -3 }, { 15053, 10, -4 }, { 24711, 10, -4 }, { 37902, 10, -4 }, { 44208, 10, -4 }, { -22885, 10, -4 }, { -20685, 10, -4 }, { -9676, 10, -4 }, { 6429, 10, -4 }, { -28168, 10, -4 }, { -25747, 10, -4 }, { -3691, 10, -4 }, { 12281, 10, -4 }, { -44637, 10, -4 }, { -47212, 10, -4 }, { 16794, 10, -4 }, { 902, 10, -4 }, { -5205, 10, -3 }, { -62964, 10, -4 }, { -49472, 10, -4 }, { 7578, 10, -4 }, { 18577, 10, -4 }, { 23547, 10, -4 }, { 25853, 10, -4 }, { 20943, 10, -4 }, { 42592, 10, -4 }, { 53799, 10, -4 }, { 39966, 10, -4 } }, y { { -8172, 10, -4 }, { -19552, 10, -4 }, { 696, 10, -4 }, { 99, 10, -3 }, { 12021, 10, -4 }, { -5751, 10, -4 }, { 23395, 10, -4 }, { -5706, 10, -4 }, { 35178, 10, -4 }, { -9817, 10, -4 }, { -13013, 10, -4 }, { 46096, 10, -4 }, { -1854, 10, -3 }, { -15094, 10, -4 }, { -22729, 10, -4 }, { 11376, 10, -4 }, { -4253, 10, -4 }, { 15555, 10, -4 }, { 8663, 10, -4 }, { -732, 10, -4 }, { -16098, 10, -4 }, { 26886, 10, -4 }, { 19623, 10, -4 }, { -10514, 10, -4 }, { 462, 10, -3 }, { 31722, 10, -4 }, { 39327, 10, -4 }, { -8286, 10, -4 }, { -12847, 10, -4 }, { -23469, 10, -4 }, { 49968, 10, -4 }, { 54426, 10, -4 }, { 42317, 10, -4 }, { -19208, 10, -4 }, { -28108, 10, -4 }, { -5817, 10, -4 }, { -19672, 10, -4 }, { -32082, 10, -4 } }, z { { -806, 10, -4 }, { -12395, 10, -4 }, { -2182, 10, -4 }, { -6302, 10, -4 }, { 5819, 10, -4 }, { 3824, 10, -4 }, { -2764, 10, -4 }, { -6, 10, -2 }, { 5598, 10, -4 }, { -5682, 10, -4 }, { 9388, 10, -4 }, { -3188, 10, -4 }, { -3953, 10, -4 }, { 2125, 10, -4 }, { 11117, 10, -4 }, { -805, 10, -3 }, { -15897, 10, -4 }, { 11994, 10, -4 }, { 12786, 10, -4 }, { 13539, 10, -4 }, { 5393, 10, -4 }, { -9649, 10, -4 }, { -9036, 10, -4 }, { -10406, 10, -4 }, { -1689, 10, -4 }, { 12652, 10, -4 }, { 11509, 10, -4 }, { 1925, 10, -3 }, { 6054, 10, -4 }, { 1043, 10, -3 }, { -10186, 10, -4 }, { 2976, 10, -4 }, { -8968, 10, -4 }, { -14832, 10, -4 }, { -152, 10, -4 }, { -1044, 10, -4 }, { 15153, 10, -4 }, { 14597, 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 "0003701100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 67823, 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 { 20297, 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 { "10465860 250 18334854966138699971", "10756046 70 17988074612349797599", "108231 29 18334579018616146379", "12532896 13 17475804624159866301", "12592029 89 18194406825282246648", "12644460 14 18265905824610901225", "13955234 65 18193283111851056249", "14252887 29 18059864904598077407", "17876694 64 17916883338806006689", "18785283 64 18118403083922527080", "20097449 115 18411979122404717457", "20671657 1 18268434714334529293", "21029758 27 18412543184823123318", "21041028 32 18412826859029187985", "21524375 3 17625549264963105869", "2297311 6 18269000791394070022", "23366157 5 18118117202340597143", "23402539 116 18198892639566186319", "23419403 2 18115568427061002229", "23557571 272 17981612567617228654", "2748010 2 18198319802576833492", "3187 122 18193536905932557056", "43471831 8 17618497026972178143", "458136 41 18049728721950265653", "57672749 33 18341048600873576648", "7364860 26 18268433601853882781", "81228 2 17838073506449371289", "81539 233 18048034361678564021", "90316 7 18195247715480167464" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29197, 10, -2 }, { 796, 10, -2 }, { 468, 10, -2 }, { 96, 10, -2 }, { 671, 10, -2 }, { 809, 10, -2 }, { -3, 10, -2 }, { -85, 10, -1 }, { -3, 10, 0 }, { -554, 10, -2 }, { -16, 10, -2 }, { -3, 10, -2 }, { -33, 10, -2 }, { -25, 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 { 53771, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1849, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 94, 88, 20, 90, 100, 49, 99, 81, 22, 97, 96, 82, 93, 40, 83, 41, 78, 84, 74, 86, 17, 104, 58, 92, 87, 70, 67, 14, 42, 59, 24, 34, 61, 46, 43, 76, 18, 53, 4, 28, 91, 102, 57, 29, 64, 27, 26, 48, 13, 75, 65, 68, 9, 66, 51, 33, 63, 35, 103, 77, 36, 21, 89, 73, 5, 10, 37, 101, 19, 3, 47, 85, 23, 16, 15, 30, 25, 45, 62, 50, 80, 38, 79, 39, 54, 56, 2, 7, 31, 32, 55, 6, 71, 52, 69, 12, 72, 11, 98, 8, 95, 60, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 -0.43", "10 0.78", "13 0.42", "14 -0.29", "15 -0.3", "2 -0.57", "3 -0.66", "36 0.15", "37 0.15", "38 0.15", "4 0.3", "5 0.3" } }, { 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 { 1, 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 { "4", "1 11 hydrophobe", "1 12 hydrophobe", "1 15 hydrophobe", "1 2 acceptor" } } }, count { heavy-atom 15, 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 } }