PC-Compounds ::= { { id { id cid 69707403 }, 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 }, element { f, f, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 27, 27, 27, 20, 10, 12, 35, 11, 19, 20, 21, 43, 9, 10, 28, 29, 11, 13, 30, 31, 14, 13, 32, 33, 34, 15, 17, 16, 18, 20, 36, 37, 38, 39, 40, 19, 41, 42, 22, 24, 23, 44, 25, 27, 26, 45, 26, 46, 47 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 73231, 10, -4 }, { 60052, 10, -4 }, { 6857, 10, -3 }, { 3444, 10, -4 }, { -63613, 10, -4 }, { -44921, 10, -4 }, { 17699, 10, -4 }, { -58489, 10, -4 }, { -45975, 10, -4 }, { -63271, 10, -4 }, { -38136, 10, -4 }, { -5021, 10, -3 }, { -42296, 10, -4 }, { -24897, 10, -4 }, { -18189, 10, -4 }, { -3911, 10, -4 }, { -17922, 10, -4 }, { -2483, 10, -3 }, { -38073, 10, -4 }, { 6014, 10, -4 }, { 29157, 10, -4 }, { 40077, 10, -4 }, { 51366, 10, -4 }, { 29528, 10, -4 }, { 51737, 10, -4 }, { 40819, 10, -4 }, { 6304, 10, -3 }, { -66421, 10, -4 }, { -56663, 10, -4 }, { -56772, 10, -4 }, { -73326, 10, -4 }, { -44475, 10, -4 }, { -51298, 10, -4 }, { -33359, 10, -4 }, { -67331, 10, -4 }, { -24, 10, -2 }, { -1282, 10, -4 }, { -13051, 10, -4 }, { -24737, 10, -4 }, { -1035, 10, -3 }, { -19938, 10, -4 }, { -43701, 10, -4 }, { 1829, 10, -3 }, { 39826, 10, -4 }, { 21487, 10, -4 }, { 60433, 10, -4 }, { 41119, 10, -4 } }, y { { -14249, 10, -4 }, { -20319, 10, -4 }, { -374, 10, -4 }, { 15498, 10, -4 }, { -28677, 10, -4 }, { 17293, 10, -4 }, { 9506, 10, -4 }, { -7836, 10, -4 }, { -6469, 10, -4 }, { -2236, 10, -3 }, { 6071, 10, -4 }, { -29223, 10, -4 }, { -16508, 10, -4 }, { 5926, 10, -4 }, { 18082, 10, -4 }, { 18771, 10, -4 }, { -6803, 10, -4 }, { 29844, 10, -4 }, { 28918, 10, -4 }, { 14474, 10, -4 }, { 4574, 10, -4 }, { -48, 10, -4 }, { -4908, 10, -4 }, { 4336, 10, -4 }, { -5146, 10, -4 }, { -521, 10, -4 }, { -9851, 10, -4 }, { -1694, 10, -4 }, { -3964, 10, -4 }, { -28029, 10, -4 }, { -22484, 10, -4 }, { -37384, 10, -4 }, { -31603, 10, -4 }, { -15719, 10, -4 }, { -38134, 10, -4 }, { 13275, 10, -4 }, { 29147, 10, -4 }, { -11027, 10, -4 }, { -14263, 10, -4 }, { -554, 10, -3 }, { 39514, 10, -4 }, { 37798, 10, -4 }, { 9367, 10, -4 }, { 12, 10, -3 }, { 7731, 10, -4 }, { -8891, 10, -4 }, { -71, 10, -3 } }, z { { 1109, 10, -4 }, { -15085, 10, -4 }, { -1497, 10, -3 }, { 12758, 10, -4 }, { 3847, 10, -4 }, { 2491, 10, -4 }, { -4914, 10, -4 }, { -8134, 10, -4 }, { 251, 10, -4 }, { -932, 10, -3 }, { -795, 10, -4 }, { 9743, 10, -4 }, { 8437, 10, -4 }, { -488, 10, -3 }, { -5642, 10, -4 }, { -996, 10, -3 }, { -8386, 10, -4 }, { -2342, 10, -4 }, { 1628, 10, -4 }, { 805, 10, -4 }, { 177, 10, -3 }, { -5576, 10, -4 }, { 1019, 10, -4 }, { 15713, 10, -4 }, { 14961, 10, -4 }, { 22308, 10, -4 }, { -6835, 10, -4 }, { -3677, 10, -4 }, { -18234, 10, -4 }, { -16108, 10, -4 }, { -13669, 10, -4 }, { 5185, 10, -4 }, { 2038, 10, -3 }, { 1457, 10, -3 }, { 3038, 10, -4 }, { -19311, 10, -4 }, { -12459, 10, -4 }, { 462, 10, -4 }, { -12601, 10, -4 }, { -16163, 10, -4 }, { -2788, 10, -4 }, { 4313, 10, -4 }, { -15072, 10, -4 }, { -16449, 10, -4 }, { 22086, 10, -4 }, { 20291, 10, -4 }, { 33164, 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 "0427A68B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 664953, 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 { 40596, 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 { "10319926 262 18201433649413093825", "10670039 82 18261109656090794930", "10692045 39 14045476543587589556", "11056379 131 18263079933810002549", "11315621 246 18259985937868810444", "11475781 23 11025790986223596442", "11545043 162 18131064913862300856", "12236239 1 17967818202668794492", "12616971 3 14333402363655866344", "12633257 1 16700898378921532745", "12760667 363 18409447029590060483", "13009979 54 18335710468116919357", "131258 43 18263094373215920964", "1361 4 18264770966088802042", "1361 87 17677338363081399579", "13673619 4 18202003248170990288", "13782708 43 18060697307798203167", "14123256 34 18336549408188801707", "14251764 30 18343584066039284026", "14556957 393 16009037133245858102", "14931854 50 17603575362005231299", "15183329 4 17676483955998242650", "15238133 3 11239994581925253986", "15250474 111 17895182256286366930", "15352257 5 18342741776109091270", "15510800 12 18339928216327812319", "15537594 2 17677052343469860256", "15799311 1 18189624843450030314", "16120349 21 18408893945514141721", "16990350 14 16754936763534070737", "17138139 8 17531521091770428402", "18608769 82 18342457062758804854", "18927931 339 18413105070289293783", "20281389 69 9871755697575174581", "20621476 21 18272093781652602990", "21054139 6 17894348861459835746", "21196832 93 17677906814524014250", "21267235 1 18334579075194051803", "21307412 95 18261946466951480439", "21315759 148 18201994418066305080", "21585481 104 15358237309495052807", "21585482 57 17604440734113293684", "21623969 137 17418095391166845102", "21774942 28 12324501144331275182", "2303208 19 17917992759271311404", "23522609 53 17970373446154249380", "23559900 14 18412258428602980248", "2748736 6 10015595982148953579", "2838139 119 9079116626755400370", "3004659 81 17822286933367194263", "3383291 50 18337104674594086491", "397830 11 18201143439037496960", "4435113 14 18128551379011194654", "474113 269 18129653245172358767", "5104073 3 18343018926080375553", "5718773 13 18198335359745185887", "6009941 240 17916867902730844697", "7970288 3 18192146212855338667", "86090 222 17488765422916277270", "8863177 126 18202279242864292138", "9980921 177 9150633257394954028", "999808 66 18343306963307755751" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51301, 10, -2 }, { 1927, 10, -2 }, { 305, 10, -2 }, { 14, 10, -1 }, { 1625, 10, -2 }, { 25, 10, -2 }, { 36, 10, -2 }, { -1571, 10, -2 }, { -254, 10, -2 }, { -596, 10, -2 }, { 6, 10, -2 }, { 191, 10, -2 }, { -33, 10, -2 }, { 9, 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 { 1103408, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2832, 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 { 1, 79, 66, 63, 23, 45, 54, 25, 24, 43, 41, 53, 62, 36, 19, 51, 71, 50, 18, 44, 34, 64, 77, 38, 74, 10, 37, 70, 16, 49, 40, 69, 31, 32, 52, 78, 30, 46, 61, 56, 14, 55, 33, 15, 67, 42, 12, 8, 26, 76, 57, 13, 22, 72, 65, 47, 4, 39, 29, 35, 27, 60, 20, 28, 11, 75, 9, 73, 2, 7, 58, 17, 6, 5, 59, 3, 21, 68, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.34", "10 0.27", "11 0.34", "12 0.41", "13 -0.29", "14 -0.14", "15 -0.14", "16 0.2", "17 0.14", "18 -0.15", "19 0.16", "2 -0.34", "20 0.57", "21 0.12", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 1.16", "3 -0.34", "34 0.15", "35 0.36", "4 -0.57", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.9", "6 -0.62", "7 -0.55", "8 0.14", "9 -0.17" } }, { 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 { 68, 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 { "8", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 21 22 23 24 25 26 rings", "6 5 8 9 10 12 13 rings", "6 6 11 14 15 18 19 rings" } } }, count { heavy-atom 27, 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 5 } } }