PC-Compounds ::= { { id { id cid 70659930 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 21, 5, 7, 31, 21, 22, 45, 24, 26, 6, 27, 28, 9, 10, 8, 29, 30, 14, 15, 11, 32, 12, 33, 13, 19, 13, 20, 34, 17, 35, 18, 36, 17, 18, 21, 37, 38, 39, 40, 41, 42, 43, 44, 23, 24, 25, 46, 47, 26, 48, 49 }, order { double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 37101, 10, -4 }, { -27752, 10, -4 }, { 44819, 10, -4 }, { 77005, 10, -4 }, { -40868, 10, -4 }, { -51835, 10, -4 }, { -17296, 10, -4 }, { -3671, 10, -4 }, { -59857, 10, -4 }, { -5397, 10, -3 }, { -70013, 10, -4 }, { -64127, 10, -4 }, { -72148, 10, -4 }, { 4908, 10, -4 }, { 492, 10, -4 }, { 21812, 10, -4 }, { 17649, 10, -4 }, { 13233, 10, -4 }, { -78595, 10, -4 }, { -6641, 10, -3 }, { 35095, 10, -4 }, { 58515, 10, -4 }, { 66842, 10, -4 }, { 64035, 10, -4 }, { 80245, 10, -4 }, { 84793, 10, -4 }, { -4139, 10, -3 }, { -42741, 10, -4 }, { -19084, 10, -4 }, { -17672, 10, -4 }, { -26008, 10, -4 }, { -58187, 10, -4 }, { -47733, 10, -4 }, { -80067, 10, -4 }, { 1755, 10, -4 }, { -6095, 10, -4 }, { 23797, 10, -4 }, { 16291, 10, -4 }, { -88635, 10, -4 }, { -79795, 10, -4 }, { -74116, 10, -4 }, { -7028, 10, -3 }, { -5708, 10, -3 }, { -73603, 10, -4 }, { 4218, 10, -3 }, { 63012, 10, -4 }, { 58533, 10, -4 }, { 8692, 10, -3 }, { 95163, 10, -4 } }, y { { 9165, 10, -4 }, { 4346, 10, -4 }, { -132, 10, -3 }, { -1525, 10, -4 }, { 576, 10, -3 }, { 803, 10, -4 }, { 9236, 10, -4 }, { 8054, 10, -4 }, { 9917, 10, -4 }, { -12896, 10, -4 }, { 533, 10, -3 }, { -17483, 10, -4 }, { -837, 10, -3 }, { -2122, 10, -4 }, { 1713, 10, -3 }, { 5853, 10, -4 }, { -3223, 10, -4 }, { 16029, 10, -4 }, { 15077, 10, -4 }, { -32133, 10, -4 }, { 4695, 10, -4 }, { -3563, 10, -4 }, { -9729, 10, -4 }, { 316, 10, -4 }, { -11797, 10, -4 }, { -7549, 10, -4 }, { 185, 10, -4 }, { 16276, 10, -4 }, { 19783, 10, -4 }, { 3764, 10, -4 }, { -5496, 10, -4 }, { 20602, 10, -4 }, { -20001, 10, -4 }, { -11946, 10, -4 }, { -9328, 10, -4 }, { 25112, 10, -4 }, { -11549, 10, -4 }, { 23238, 10, -4 }, { 11032, 10, -4 }, { 24353, 10, -4 }, { 17469, 10, -4 }, { -34443, 10, -4 }, { -37745, 10, -4 }, { -35665, 10, -4 }, { -42, 10, -2 }, { -12966, 10, -4 }, { 5175, 10, -4 }, { -16583, 10, -4 }, { -8929, 10, -4 } }, z { { 16729, 10, -4 }, { -857, 10, -3 }, { -2794, 10, -4 }, { 15487, 10, -4 }, { -14683, 10, -4 }, { -5636, 10, -4 }, { -17572, 10, -4 }, { -11622, 10, -4 }, { 123, 10, -3 }, { -4113, 10, -4 }, { 962, 10, -3 }, { 4276, 10, -4 }, { 11142, 10, -4 }, { -15796, 10, -4 }, { -1882, 10, -4 }, { -488, 10, -4 }, { -10229, 10, -4 }, { 3685, 10, -4 }, { 16955, 10, -4 }, { 5906, 10, -4 }, { 532, 10, -3 }, { 46, 10, -4 }, { -9227, 10, -4 }, { 12149, 10, -4 }, { -6156, 10, -4 }, { 6223, 10, -4 }, { -24129, 10, -4 }, { -17211, 10, -4 }, { -20054, 10, -4 }, { -27084, 10, -4 }, { -6513, 10, -4 }, { 9, 10, -3 }, { -9489, 10, -4 }, { 17681, 10, -4 }, { -23296, 10, -4 }, { 1441, 10, -4 }, { -13511, 10, -4 }, { 11223, 10, -4 }, { 1863, 10, -3 }, { 11255, 10, -4 }, { 26651, 10, -4 }, { 1589, 10, -3 }, { 4716, 10, -4 }, { -1549, 10, -4 }, { -12174, 10, -4 }, { -18868, 10, -4 }, { 20075, 10, -4 }, { -13229, 10, -4 }, { 9102, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04362F5A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 753485, 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 { "10 15 17060621092127323409", "10100884 174 17271984735606136287", "10299344 5 17603587421713605252", "11181472 205 12535356718736463970", "11386260 185 12468647097833281294", "11456790 92 17275098406807158962", "11475781 23 11599730614162531784", "11497681 19 16081641176690234226", "11607047 191 18190188881154167545", "11963148 33 17967520264750765906", "13673619 4 18040149625855922820", "13690498 29 16370997508551579317", "14251764 18 16271919433219599460", "14344974 204 18267868478922375583", "14429380 56 13045947911210778254", "14729087 3 12463569582092323127", "14767858 380 15068620478870413812", "15142383 8 13973961005146407794", "15183329 4 16008743632423930435", "15188451 53 18265614463653651287", "15301273 46 17917713478848822252", "15352257 5 18259702289755160066", "15461852 350 10159687006844238497", "15979999 66 12685094799690671054", "1754908 1 18411129252052075778", "17780758 139 18411983555876512261", "1818759 1 17168150009741416482", "20105231 36 18273496763423215294", "2026 5 17387119872728842914", "20554085 129 10087637071012412924", "21150785 3 13912325676720967484", "21591340 7 15769768053498726605", "21774942 28 10879726380821627466", "21781051 124 18340498832987514846", "23522609 53 17824574987443873061", "23576562 1 9006469716060119619", "246663 6 17967253087397481188", "2838139 119 11312051063287239515", "3178227 256 18060419119141094518", "3633792 109 10231490626892315012", "397638 26 17632577162862274271", "4169191 19 13902193664507850389", "437795 83 11025786583788004351", "445580 167 15285363924893892886", "445580 204 11671788169656445767", "5104073 3 16414337035218432342", "54039377 194 16009039393305710785", "5470011 282 14779265306476204874", "5969126 39 14923935730723153095", "6009941 240 18272373045343655161", "636775 72 11455893563868997323", "9953998 17 18343585127687327925", "999808 66 18410290311294157023" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51426, 10, -2 }, { 2916, 10, -2 }, { 185, 10, -2 }, { 157, 10, -2 }, { 126, 10, -1 }, { 114, 10, -2 }, { -3, 10, -2 }, { 1209, 10, -2 }, { -1198, 10, -2 }, { -397, 10, -2 }, { -27, 10, -2 }, { -21, 10, -2 }, { -33, 10, -2 }, { 46, 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 { 1101747, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2845, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 64, 39, 37, 29, 17, 26, 68, 46, 34, 59, 6, 36, 35, 22, 8, 19, 24, 12, 50, 65, 58, 41, 71, 70, 21, 27, 13, 62, 42, 9, 16, 28, 11, 60, 30, 38, 31, 33, 53, 44, 45, 14, 40, 5, 10, 63, 43, 54, 47, 25, 49, 7, 48, 69, 32, 51, 61, 52, 56, 18, 1, 57, 67, 3, 23, 55, 4, 66, 15, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 -0.15", "11 -0.14", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.9", "20 0.14", "21 0.54", "22 0.12", "23 -0.15", "24 0.16", "25 -0.15", "26 0.16", "3 -0.55", "31 0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.62", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.41", "6 -0.14", "7 0.41", "8 -0.14", "9 -0.15" } }, { 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 { 7, 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 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 4 22 23 24 25 26 rings", "6 6 9 10 11 12 13 rings", "6 8 14 15 16 17 18 rings" } } }, count { heavy-atom 26, 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 } } }