PC-Compounds ::= { { id { id cid 61030629 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 8, 10, 20, 7, 9, 25, 9, 19, 15, 33, 34, 20, 35, 36, 8, 21, 22, 23, 24, 11, 13, 14, 12, 26, 16, 20, 15, 27, 17, 28, 18, 19, 29, 18, 30, 31, 32 }, order { single, single, double, single, single, single, double, 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, 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 }, conformers { { x { { -19709, 10, -4 }, { 51288, 10, -4 }, { 5254, 10, -4 }, { 19363, 10, -4 }, { -5594, 10, -3 }, { 65228, 10, -4 }, { 2502, 10, -4 }, { -12343, 10, -4 }, { 17943, 10, -4 }, { -32283, 10, -4 }, { 28459, 10, -4 }, { 41255, 10, -4 }, { -37638, 10, -4 }, { -39814, 10, -4 }, { -50524, 10, -4 }, { 43118, 10, -4 }, { -52699, 10, -4 }, { -58056, 10, -4 }, { 31947, 10, -4 }, { 52648, 10, -4 }, { 8007, 10, -4 }, { 5384, 10, -4 }, { -14327, 10, -4 }, { -15101, 10, -4 }, { -2394, 10, -4 }, { 27118, 10, -4 }, { -3171, 10, -3 }, { -36139, 10, -4 }, { 52672, 10, -4 }, { -58592, 10, -4 }, { -68114, 10, -4 }, { 32852, 10, -4 }, { -65282, 10, -4 }, { -50486, 10, -4 }, { 6721, 10, -3 }, { 73359, 10, -4 } }, y { { 9618, 10, -4 }, { 18793, 10, -4 }, { 79, 10, -3 }, { -17917, 10, -4 }, { -22037, 10, -4 }, { 705, 10, -4 }, { 14703, 10, -4 }, { 17485, 10, -4 }, { -4755, 10, -4 }, { 5864, 10, -4 }, { 3677, 10, -4 }, { -1748, 10, -4 }, { -6098, 10, -4 }, { 13981, 10, -4 }, { -9944, 10, -4 }, { -15248, 10, -4 }, { 10134, 10, -4 }, { -1826, 10, -4 }, { -22834, 10, -4 }, { 6657, 10, -4 }, { 21208, 10, -4 }, { 17083, 10, -4 }, { 28088, 10, -4 }, { 1511, 10, -3 }, { -5448, 10, -4 }, { 14207, 10, -4 }, { -12381, 10, -4 }, { 23503, 10, -4 }, { -20317, 10, -4 }, { 16483, 10, -4 }, { -4704, 10, -4 }, { -33413, 10, -4 }, { -24829, 10, -4 }, { -27927, 10, -4 }, { -9048, 10, -4 }, { 6365, 10, -4 } }, z { { -6683, 10, -4 }, { -5911, 10, -4 }, { 3777, 10, -4 }, { 6136, 10, -4 }, { -8965, 10, -4 }, { -3833, 10, -4 }, { 1036, 10, -4 }, { 2669, 10, -4 }, { 3394, 10, -4 }, { -3067, 10, -4 }, { 183, 10, -4 }, { -24, 10, -3 }, { -7843, 10, -4 }, { 5417, 10, -4 }, { -4137, 10, -4 }, { 2523, 10, -4 }, { 9126, 10, -4 }, { 4348, 10, -4 }, { 5628, 10, -4 }, { -3556, 10, -4 }, { 7929, 10, -4 }, { -9275, 10, -4 }, { 732, 10, -4 }, { 13031, 10, -4 }, { 6092, 10, -4 }, { -2008, 10, -4 }, { -1445, 10, -3 }, { 9126, 10, -4 }, { 2438, 10, -4 }, { 15679, 10, -4 }, { 7298, 10, -4 }, { 7863, 10, -4 }, { -628, 10, -3 }, { -15116, 10, -4 }, { -2004, 10, -4 }, { -6054, 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 "03A340E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 78881, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45671, 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 { "10090160 65 17967253096272148482", "10299344 5 18342179968516314987", "10595046 47 18410856559676985712", "10912923 1 18411699855093795369", "11045515 52 18188207611290199445", "11545043 162 14117507783769297791", "12107183 9 17619914954838343681", "12236239 1 18343305855280026740", "12596602 18 17703511077137751401", "12788726 201 17703515367926209489", "13167823 11 18338515235851846651", "13533116 47 16733255760728883784", "14251764 18 18273498962551569185", "14341114 328 18341050735620041523", "14528608 73 18409169926499849020", "14576447 43 18409725170986308238", "146900 427 18342174483959389352", "14787075 74 18334575754440683112", "15142383 8 13614245845865022466", "15196674 1 18410008797820982859", "15250474 111 18339911641690314307", "15531645 54 10807937063499657904", "15537594 2 18413388735351464287", "16993438 75 17896329193160160995", "17492 89 18122059806694599498", "17834072 33 18411700980290941048", "17844677 252 18262805051254488020", "19377110 9 18410286978731799552", "19489759 90 12251903698536574885", "20281475 54 18411693266930643001", "20645477 70 18263083228339783114", "21054139 6 18408601483209532950", "21774942 28 13696404661606916623", "220451 1 18341337721076599465", "22950370 63 18343019973824944161", "23035841 295 18272936003069021332", "23402539 116 17022902315935661837", "235170 7 16153703172806253527", "23522609 53 18198370448647104625", "23559900 14 18270388508386272409", "314194 84 18409168818213449675", "351380 180 9439400229131981635", "351380 3 18201996642558618911", "4325135 7 18335139786773322796", "5104073 3 18267296543574565744", "5312625 73 18409166636486464896", "6913067 236 17676195888584316732", "7062679 117 18410857681058984899", "7495541 125 18131344211691330792", "9981440 41 8574712425520331669" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37993, 10, -2 }, { 1654, 10, -2 }, { 208, 10, -2 }, { 84, 10, -2 }, { 46, 10, -2 }, { 61, 10, -2 }, { 0, 10, 0 }, { 195, 10, -2 }, { -133, 10, -2 }, { -1, 10, -1 }, { 3, 10, -2 }, { 48, 10, -2 }, { 7, 10, -2 }, { -175, 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 { 806127, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2111, 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, 271, 41, 227, 258, 68, 263, 160, 223, 168, 14, 260, 23, 245, 255, 43, 281, 265, 35, 8, 116, 246, 254, 28, 203, 243, 34, 30, 282, 292, 95, 290, 133, 240, 46, 178, 179, 120, 270, 118, 261, 7, 259, 10, 151, 79, 163, 96, 55, 58, 231, 33, 100, 9, 185, 148, 186, 221, 16, 233, 60, 152, 61, 192, 76, 154, 274, 13, 209, 276, 294, 236, 244, 279, 125, 105, 267, 106, 249, 115, 234, 180, 53, 50, 287, 89, 253, 3, 228, 226, 77, 6, 196, 269, 31, 201, 222, 64, 59, 153, 225, 12, 167, 71, 4, 109, 202, 275, 177, 207, 62, 5, 252, 112, 257, 37, 18, 193, 250, 286, 162, 210, 285, 239, 91, 141, 293, 262, 93, 205, 273, 70, 129, 182, 90, 150, 49, 22, 26, 232, 208, 212, 73, 149, 171, 121, 119, 25, 39, 157, 188, 166, 229, 216, 174, 85, 66, 176, 131, 200, 191, 117, 218, 21, 42, 164, 172, 122, 78, 139, 147, 102, 123, 104, 27, 197, 268, 206, 158, 84, 137, 57, 82, 195, 214, 136, 140, 156, 256, 74, 127, 278, 145, 169, 277, 204, 63, 219, 211, 266, 135, 75, 284, 40, 175, 198, 241, 20, 142, 280, 24, 143, 190, 173, 52, 103, 183, 56, 2, 251, 194, 19, 264, 110, 65, 170, 238, 283, 199, 88, 235, 237, 92, 146, 126, 224, 184, 132, 187, 111, 189, 98, 217, 181, 54, 94, 213, 44, 15, 247, 128, 99, 295, 86, 272, 248, 134, 159, 108, 107, 81, 220, 230, 67, 165, 51, 161, 144, 242, 80, 11, 138, 32, 215, 29, 83, 288, 113, 69, 289, 17, 45, 38, 36, 124, 48, 114, 291, 130, 101, 87, 72, 97, 155, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.08", "11 -0.15", "12 0.09", "13 -0.15", "14 -0.15", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.57", "20 0.54", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "35 0.37", "36 0.37", "4 -0.62", "5 -0.9", "6 -0.8", "7 0.37", "8 0.28", "9 0.41" } }, { 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 { 6, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 cation", "1 5 donor", "1 6 donor", "3 3 4 9 cation", "6 10 13 14 15 17 18 rings", "6 4 9 11 12 16 19 rings" } } }, count { heavy-atom 20, 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 4 } } }