PC-Compounds ::= { { id { id cid 44307202 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { o, o, o, n, n, n, c, c, c, c, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 32 }, aid2 { 17, 24, 32, 30, 31, 10, 17, 50, 20, 21, 23, 25, 28, 29, 10, 11, 12, 14, 9, 11, 13, 33, 10, 15, 16, 34, 35, 36, 13, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 18, 19, 20, 21, 22, 51, 24, 26, 52, 25, 53, 54, 27, 55, 56, 27, 57, 58, 30, 59, 60, 31, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 10, top 12, bottom 11, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 9, top 11, bottom 13, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 7, bottom 9, below 34, parity any, type tetrahedral } }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -26343, 10, -4 }, { 40038, 10, -4 }, { 6872, 10, -3 }, { -27709, 10, -4 }, { 14192, 10, -4 }, { 42543, 10, -4 }, { -48013, 10, -4 }, { -55612, 10, -4 }, { -47142, 10, -4 }, { -42043, 10, -4 }, { -4748, 10, -3 }, { -63298, 10, -4 }, { -68512, 10, -4 }, { -41405, 10, -4 }, { -35969, 10, -4 }, { -55294, 10, -4 }, { -20971, 10, -4 }, { -6177, 10, -4 }, { 3188, 10, -4 }, { 888, 10, -4 }, { 15891, 10, -4 }, { 2073, 10, -4 }, { 24717, 10, -4 }, { 27581, 10, -4 }, { 3192, 10, -3 }, { 13681, 10, -4 }, { 26227, 10, -4 }, { 544, 10, -2 }, { 46145, 10, -4 }, { 65389, 10, -4 }, { 57322, 10, -4 }, { 51054, 10, -4 }, { -57427, 10, -4 }, { -46221, 10, -4 }, { -525, 10, -2 }, { -37339, 10, -4 }, { -65798, 10, -4 }, { -67799, 10, -4 }, { -74651, 10, -4 }, { -74793, 10, -4 }, { -3093, 10, -3 }, { -46471, 10, -4 }, { -41767, 10, -4 }, { -29727, 10, -4 }, { -40267, 10, -4 }, { -29376, 10, -4 }, { -4876, 10, -3 }, { -62742, 10, -4 }, { -60522, 10, -4 }, { -22549, 10, -4 }, { -224, 10, -3 }, { -7583, 10, -4 }, { 31338, 10, -4 }, { 20153, 10, -4 }, { 24417, 10, -4 }, { 35706, 10, -4 }, { 12868, 10, -4 }, { 34634, 10, -4 }, { 52126, 10, -4 }, { 58133, 10, -4 }, { 49471, 10, -4 }, { 37491, 10, -4 }, { 62413, 10, -4 }, { 74434, 10, -4 }, { 60424, 10, -4 }, { 54063, 10, -4 }, { 60133, 10, -4 }, { 50655, 10, -4 }, { 51973, 10, -4 } }, y { { -22462, 10, -4 }, { -18998, 10, -4 }, { 31077, 10, -4 }, { -17, 10, -4 }, { -3277, 10, -4 }, { 20317, 10, -4 }, { 11831, 10, -4 }, { 18406, 10, -4 }, { 5803, 10, -4 }, { 1126, 10, -4 }, { 24571, 10, -4 }, { 9472, 10, -4 }, { 14653, 10, -4 }, { 12892, 10, -4 }, { 9864, 10, -4 }, { -5312, 10, -4 }, { -119, 10, -2 }, { -11363, 10, -4 }, { -21905, 10, -4 }, { -41, 10, -4 }, { -16566, 10, -4 }, { -35517, 10, -4 }, { 6154, 10, -4 }, { -24191, 10, -4 }, { 10906, 10, -4 }, { -43267, 10, -4 }, { -37671, 10, -4 }, { 13197, 10, -4 }, { 28634, 10, -4 }, { 23209, 10, -4 }, { 38286, 10, -4 }, { -27912, 10, -4 }, { 25165, 10, -4 }, { -8694, 10, -4 }, { 33111, 10, -4 }, { 27569, 10, -4 }, { -1074, 10, -4 }, { 15222, 10, -4 }, { 23599, 10, -4 }, { 7387, 10, -4 }, { 15977, 10, -4 }, { 20329, 10, -4 }, { 3298, 10, -4 }, { 1282, 10, -4 }, { 13834, 10, -4 }, { 17593, 10, -4 }, { -13492, 10, -4 }, { -9755, 10, -4 }, { -1477, 10, -4 }, { 8491, 10, -4 }, { 10064, 10, -4 }, { -40118, 10, -4 }, { 1304, 10, -4 }, { 14673, 10, -4 }, { 15958, 10, -4 }, { 2613, 10, -4 }, { -53773, 10, -4 }, { -44454, 10, -4 }, { 7433, 10, -4 }, { 6231, 10, -4 }, { 22307, 10, -4 }, { 34449, 10, -4 }, { 29806, 10, -4 }, { 17888, 10, -4 }, { 44074, 10, -4 }, { 45396, 10, -4 }, { -22162, 10, -4 }, { -36013, 10, -4 }, { -31637, 10, -4 } }, z { { 251, 10, -3 }, { -3522, 10, -4 }, { 3539, 10, -4 }, { -3172, 10, -4 }, { -5489, 10, -4 }, { 514, 10, -4 }, { -1178, 10, -3 }, { 8199, 10, -4 }, { 11942, 10, -4 }, { -2132, 10, -4 }, { -3282, 10, -4 }, { -1276, 10, -3 }, { 701, 10, -4 }, { -25399, 10, -4 }, { 21795, 10, -4 }, { 18763, 10, -4 }, { -724, 10, -4 }, { -1961, 10, -4 }, { -47, 10, -4 }, { -5302, 10, -4 }, { -2321, 10, -4 }, { 3415, 10, -4 }, { -8615, 10, -4 }, { -1303, 10, -4 }, { 3998, 10, -4 }, { 4468, 10, -4 }, { 2141, 10, -4 }, { -4455, 10, -4 }, { 12081, 10, -4 }, { -7903, 10, -4 }, { 8234, 10, -4 }, { -2135, 10, -4 }, { 16596, 10, -4 }, { -4695, 10, -4 }, { -7977, 10, -4 }, { -497, 10, -4 }, { -14324, 10, -4 }, { -20939, 10, -4 }, { -929, 10, -4 }, { 5901, 10, -4 }, { -24634, 10, -4 }, { -3165, 10, -3 }, { -30665, 10, -4 }, { 2452, 10, -3 }, { 31067, 10, -4 }, { 17729, 10, -4 }, { 22013, 10, -4 }, { 12091, 10, -4 }, { 27594, 10, -4 }, { -5087, 10, -4 }, { -7564, 10, -4 }, { 5279, 10, -4 }, { -1585, 10, -3 }, { -13816, 10, -4 }, { 10242, 10, -4 }, { 10089, 10, -4 }, { 7136, 10, -4 }, { 3195, 10, -4 }, { -13475, 10, -4 }, { 3167, 10, -4 }, { 20414, 10, -4 }, { 1546, 10, -3 }, { -16146, 10, -4 }, { -11021, 10, -4 }, { 16992, 10, -4 }, { 545, 10, -4 }, { -424, 10, -3 }, { -9495, 10, -4 }, { 8125, 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 "02A4130200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 992713, 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 { 55913, 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 { "10 15 18040999574271966721", "10050765 1 18411698824492483582", "10411042 1 17689716360108221438", "10675989 125 18412826859556468560", "10816530 90 18335988593678093526", "11135609 201 18270119148889467411", "11136131 41 18261386711889023826", "12166972 35 18056472842807202507", "12236239 1 17772743871981873023", "12293681 160 17917435358304997512", "12422481 6 17530955900250240668", "12788726 201 17131562626350524089", "12925494 130 18339358682362865730", "13540713 4 18337408122422905994", "13540713 5 18268972315455293238", "14790565 3 18410856581674061630", "14849402 71 18338798905994578514", "14937079 2 18338234870074392326", "15183329 4 16558756723596453972", "15513586 35 17988096512958402337", "15927050 60 18340485681523639678", "15980000 95 17835806292694951494", "17913733 40 18407762542525155668", "17980427 26 18339344315397334198", "21033648 144 18408598154762658695", "21033648 29 17531242800060738013", "22122407 14 18126578816991767265", "22311459 1 18265894645107273046", "23559900 14 17532385166824888999", "23569914 2 17390185357785301581", "23845131 108 18335422400059460986", "2748736 6 18341604966938090840", "283562 15 18122616430082546791", "2838139 119 17917996104814114224", "3178227 256 18262799550219176394", "3388396 114 18272359859451957257", "3411729 13 18334573543070660786", "376196 1 18341894147370934598", "38570 142 18273219715834775292", "4058900 60 18409736174998645136", "469060 322 18117847814314701347", "5104073 3 18260550026015290011", "513202 73 9079125462067383859", "5385378 56 18408604738504521532", "6371380 46 18341894152129898160", "6697151 62 17612006210692368319", "7970288 3 9007070058015273960", "9896288 288 17828201323063720386", "9981440 41 18263083369598879251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62599, 10, -2 }, { 1795, 10, -2 }, { 501, 10, -2 }, { 143, 10, -2 }, { 181, 10, -2 }, { 246, 10, -2 }, { 0, 10, 0 }, { -1881, 10, -2 }, { 42, 10, -2 }, { -1, 10, 1 }, { 98, 10, -2 }, { 231, 10, -2 }, { -75, 10, -2 }, { 15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1351495, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3494, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 119, 107, 38, 101, 46, 9, 55, 54, 61, 112, 88, 39, 111, 11, 63, 123, 139, 143, 24, 32, 96, 105, 81, 114, 58, 126, 31, 133, 8, 77, 27, 137, 89, 135, 100, 87, 52, 64, 134, 67, 22, 130, 90, 144, 86, 94, 73, 91, 115, 62, 125, 98, 6, 36, 25, 102, 33, 140, 51, 136, 65, 23, 43, 121, 109, 29, 118, 99, 69, 95, 127, 53, 34, 4, 128, 79, 138, 106, 124, 18, 142, 116, 71, 146, 45, 78, 104, 17, 57, 56, 122, 93, 82, 35, 132, 60, 15, 42, 75, 113, 74, 20, 48, 49, 66, 84, 30, 10, 85, 129, 120, 117, 19, 21, 5, 16, 50, 97, 13, 26, 108, 47, 44, 145, 28, 40, 59, 141, 80, 92, 14, 83, 110, 3, 131, 37, 147, 70, 103, 76, 12, 72, 68, 7, 41, 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 { "27", "1 -0.57", "10 0.3", "17 0.72", "18 -0.09", "2 -0.36", "20 -0.3", "21 -0.15", "22 -0.15", "23 0.26", "24 0.08", "25 0.27", "26 -0.15", "27 -0.15", "28 0.27", "29 0.27", "3 -0.56", "30 0.28", "31 0.28", "32 0.28", "4 -0.73", "5 0.05", "50 0.37", "51 0.15", "52 0.15", "57 0.15", "58 0.15", "6 -0.81" } }, { 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 { 92, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 6 cation", "3 9 15 16 hydrophobe", "5 5 18 19 20 21 rings", "6 19 21 22 24 26 27 rings", "6 3 6 28 29 30 31 rings", "7 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }