PC-Compounds ::= { { id { id cid 1767949 }, 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 }, element { s, s, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 16, 18, 18, 18 }, aid2 { 11, 16, 13, 17, 8, 13, 28, 6, 13, 33, 17, 37, 8, 9, 10, 19, 20, 21, 22, 23, 24, 25, 26, 27, 12, 15, 18, 29, 30, 15, 16, 17, 31, 32, 34, 35, 36 }, order { single, single, double, double, 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, single, double, 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 }, conformers { { x { { -44434, 10, -4 }, { 41851, 10, -4 }, { -8038, 10, -4 }, { 27364, 10, -4 }, { 15582, 10, -4 }, { 3785, 10, -4 }, { 34274, 10, -4 }, { 38575, 10, -4 }, { 25553, 10, -4 }, { 26735, 10, -4 }, { -32953, 10, -4 }, { -3761, 10, -3 }, { 27821, 10, -4 }, { -19935, 10, -4 }, { -2003, 10, -3 }, { -3212, 10, -3 }, { -756, 10, -3 }, { -38861, 10, -4 }, { 43317, 10, -4 }, { 4514, 10, -3 }, { 44222, 10, -4 }, { 23488, 10, -4 }, { 30665, 10, -4 }, { 15909, 10, -4 }, { 17175, 10, -4 }, { 32739, 10, -4 }, { 24576, 10, -4 }, { 18136, 10, -4 }, { -30555, 10, -4 }, { -47264, 10, -4 }, { -11391, 10, -4 }, { -34699, 10, -4 }, { 14852, 10, -4 }, { -46167, 10, -4 }, { -42125, 10, -4 }, { -29259, 10, -4 }, { 3635, 10, -4 } }, y { { 4623, 10, -4 }, { 2259, 10, -3 }, { 30582, 10, -4 }, { -37, 10, -3 }, { 19669, 10, -4 }, { 12601, 10, -4 }, { -23834, 10, -4 }, { -9216, 10, -4 }, { -25784, 10, -4 }, { -28519, 10, -4 }, { -7998, 10, -4 }, { -22009, 10, -4 }, { 13397, 10, -4 }, { 10712, 10, -4 }, { -3232, 10, -4 }, { 16517, 10, -4 }, { 18931, 10, -4 }, { -28663, 10, -4 }, { -29943, 10, -4 }, { -8166, 10, -4 }, { -5946, 10, -4 }, { -36431, 10, -4 }, { -22067, 10, -4 }, { -20667, 10, -4 }, { -23346, 10, -4 }, { -26942, 10, -4 }, { -39239, 10, -4 }, { -4393, 10, -4 }, { -27832, 10, -4 }, { -22638, 10, -4 }, { -9694, 10, -4 }, { 26978, 10, -4 }, { 29669, 10, -4 }, { -23449, 10, -4 }, { -3905, 10, -3 }, { -28646, 10, -4 }, { 3479, 10, -4 } }, z { { 71, 10, -3 }, { -357, 10, -3 }, { 5097, 10, -4 }, { -685, 10, -4 }, { -3974, 10, -4 }, { -3473, 10, -4 }, { 2641, 10, -4 }, { 989, 10, -4 }, { 15064, 10, -4 }, { -9809, 10, -4 }, { 2157, 10, -4 }, { 3011, 10, -4 }, { -2679, 10, -4 }, { 1315, 10, -4 }, { 2358, 10, -4 }, { 347, 10, -4 }, { 1235, 10, -4 }, { -10735, 10, -4 }, { 3757, 10, -4 }, { -7726, 10, -4 }, { 9796, 10, -4 }, { 16614, 10, -4 }, { 24007, 10, -4 }, { 14278, 10, -4 }, { -11126, 10, -4 }, { -18833, 10, -4 }, { -9123, 10, -4 }, { 406, 10, -4 }, { 9072, 10, -4 }, { 8183, 10, -4 }, { 3293, 10, -4 }, { -572, 10, -4 }, { -5549, 10, -4 }, { -17009, 10, -4 }, { -961, 10, -3 }, { -16004, 10, -4 }, { -7896, 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 "001AFA0D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 249875, 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 { 4217, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18412831282602624102", "117890 22 18341056203007992454", "12555020 224 18265322925014464013", "12596599 1 18199761236556449018", "13533116 47 18342737403964116329", "13911882 115 17916867899111194774", "14251705 54 18411140238066929686", "15003188 105 18261106434860593762", "15099037 8 18338519638283353224", "15196674 1 18409731793609594336", "15352361 1 18337954463700253282", "15537594 2 18267040499157034735", "17492 89 18410858754500901599", "20281475 54 18411419544280516585", "20291156 8 18409166584498263099", "20621476 51 18271795813970321143", "20645477 70 18408886209238921588", "20681651 13 18202291324623166089", "21054139 6 18265616674907622756", "21315759 227 17823979150535332667", "21634736 98 18262241015032809682", "21673915 165 18339079414287337814", "235170 7 16950834929298407319", "23559900 14 18411695465949085040", "314173 41 18263933150505806708", "4283 87 18335133180950526459", "463206 1 18194124242320160843", "5309563 4 17689443002492716603", "556388 4 18336823194884019043", "6823239 73 17986685783457164958", "9709674 26 18261399978531025010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35732, 10, -2 }, { 978, 10, -2 }, { 415, 10, -2 }, { 91, 10, -2 }, { 105, 10, -2 }, { 131, 10, -2 }, { 6, 10, -2 }, { 326, 10, -2 }, { -57, 10, -2 }, { -165, 10, -2 }, { -18, 10, -2 }, { -23, 10, -2 }, { 63, 10, -2 }, { -123, 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 { 69057, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2199, 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, 74, 162, 125, 172, 92, 164, 91, 150, 136, 117, 178, 174, 6, 166, 23, 179, 15, 63, 53, 131, 120, 73, 13, 107, 126, 105, 45, 66, 104, 99, 158, 16, 155, 129, 20, 143, 30, 177, 116, 112, 165, 161, 147, 9, 170, 114, 100, 82, 95, 171, 7, 34, 79, 101, 24, 72, 75, 106, 29, 128, 78, 137, 118, 146, 52, 145, 168, 59, 55, 124, 86, 173, 163, 157, 65, 102, 33, 50, 140, 21, 133, 68, 113, 77, 134, 111, 76, 135, 58, 127, 110, 132, 121, 160, 44, 28, 64, 115, 122, 47, 167, 123, 25, 87, 142, 103, 51, 138, 83, 108, 67, 176, 22, 37, 93, 27, 49, 109, 88, 156, 40, 26, 38, 85, 62, 36, 148, 80, 60, 31, 149, 46, 97, 5, 141, 42, 96, 19, 39, 139, 8, 153, 41, 35, 94, 43, 54, 71, 152, 11, 81, 89, 175, 90, 169, 10, 151, 56, 70, 98, 17, 69, 154, 130, 159, 14, 61, 18, 48, 12, 32, 84, 119, 4, 57, 3, 144, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.08", "11 -0.14", "12 0.18", "13 0.5", "14 -0.09", "15 -0.15", "16 -0.11", "17 0.72", "2 -0.38", "28 0.37", "3 -0.57", "31 0.15", "32 0.15", "33 0.37", "37 0.37", "4 -0.73", "5 -0.43", "6 -0.43", "8 0.3" } }, { 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 { 8, 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 { "8", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "3 7 9 10 hydrophobe", "5 1 11 14 15 16 rings" } } }, count { heavy-atom 18, 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 6 } } }