PC-Compound ::= { id { id cid 4176228 }, 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 }, element { s, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 4, 5, 7, 14, 23, 28, 24, 9, 10, 24, 25, 44, 11, 31, 32, 12, 33, 34, 13, 35, 36, 13, 15, 16, 19, 20, 17, 37, 18, 38, 18, 39, 40, 21, 41, 22, 42, 23, 24, 23, 43, 26, 27, 28, 45, 29, 46, 30, 30, 47, 48 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 23128, 10, -4 }, { -14545, 10, -4 }, { -46868, 10, -4 }, { 3306, 10, -3 }, { 1544, 10, -3 }, { -32844, 10, -4 }, { 30284, 10, -4 }, { -24624, 10, -4 }, { 3982, 10, -3 }, { 20871, 10, -4 }, { 4868, 10, -3 }, { 27507, 10, -4 }, { 40644, 10, -4 }, { 11781, 10, -4 }, { 20323, 10, -4 }, { 46494, 10, -4 }, { 26198, 10, -4 }, { 39278, 10, -4 }, { -1039, 10, -4 }, { 1589, 10, -3 }, { -1, 10, 0 }, { 6928, 10, -4 }, { -6016, 10, -4 }, { -2349, 10, -3 }, { -36253, 10, -4 }, { -35737, 10, -4 }, { -48294, 10, -4 }, { -47329, 10, -4 }, { -59885, 10, -4 }, { -59402, 10, -4 }, { 46233, 10, -4 }, { 34319, 10, -4 }, { 13302, 10, -4 }, { 16019, 10, -4 }, { 55207, 10, -4 }, { 55064, 10, -4 }, { 10101, 10, -4 }, { 56714, 10, -4 }, { 20572, 10, -4 }, { 43869, 10, -4 }, { -4023, 10, -4 }, { 25932, 10, -4 }, { 10031, 10, -4 }, { -16259, 10, -4 }, { -26398, 10, -4 }, { -49684, 10, -4 }, { -69298, 10, -4 }, { -68425, 10, -4 } }, y { { 17144, 10, -4 }, { 34768, 10, -4 }, { -37939, 10, -4 }, { 27549, 10, -4 }, { 12357, 10, -4 }, { 22514, 10, -4 }, { 3765, 10, -4 }, { 2858, 10, -4 }, { 7046, 10, -4 }, { -7179, 10, -4 }, { -5109, 10, -4 }, { -18735, 10, -4 }, { -17641, 10, -4 }, { 22414, 10, -4 }, { -30589, 10, -4 }, { -28538, 10, -4 }, { -41326, 10, -4 }, { -4031, 10, -3 }, { 1717, 10, -3 }, { 3171, 10, -3 }, { 21337, 10, -4 }, { 35879, 10, -4 }, { 30691, 10, -4 }, { 15906, 10, -4 }, { -4905, 10, -4 }, { -17797, 10, -4 }, { 296, 10, -4 }, { -25536, 10, -4 }, { -7442, 10, -4 }, { -20357, 10, -4 }, { 1547, 10, -3 }, { 9709, 10, -4 }, { -345, 10, -3 }, { -10955, 10, -4 }, { -6829, 10, -4 }, { -3058, 10, -4 }, { -31507, 10, -4 }, { -27899, 10, -4 }, { -50486, 10, -4 }, { -4869, 10, -3 }, { 10227, 10, -4 }, { 35836, 10, -4 }, { 43151, 10, -4 }, { -1973, 10, -4 }, { -21957, 10, -4 }, { 10128, 10, -4 }, { -3427, 10, -4 }, { -26385, 10, -4 } }, z { { 18344, 10, -4 }, { -23169, 10, -4 }, { 11954, 10, -4 }, { 19964, 10, -4 }, { 29634, 10, -4 }, { -9055, 10, -4 }, { 10409, 10, -4 }, { 558, 10, -4 }, { -54, 10, -3 }, { 6524, 10, -4 }, { -3112, 10, -4 }, { -566, 10, -4 }, { -5459, 10, -4 }, { 5887, 10, -4 }, { -2661, 10, -4 }, { -12053, 10, -4 }, { -9347, 10, -4 }, { -14017, 10, -4 }, { 5731, 10, -4 }, { -3525, 10, -4 }, { -4113, 10, -4 }, { -13369, 10, -4 }, { -13663, 10, -4 }, { -4389, 10, -4 }, { 1117, 10, -4 }, { 636, 10, -3 }, { -3574, 10, -4 }, { 6918, 10, -4 }, { -3017, 10, -4 }, { 223, 10, -3 }, { 2223, 10, -4 }, { -9639, 10, -4 }, { -411, 10, -4 }, { 15596, 10, -4 }, { 5539, 10, -4 }, { -11786, 10, -4 }, { 927, 10, -4 }, { -15705, 10, -4 }, { -10898, 10, -4 }, { -1918, 10, -3 }, { 13519, 10, -4 }, { -3502, 10, -4 }, { -20813, 10, -4 }, { 3708, 10, -4 }, { 10048, 10, -4 }, { -7791, 10, -4 }, { -6663, 10, -4 }, { 2665, 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 "003FB96400000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 753643, 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 { 40637, 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 { "10653451 467 18342450483422672426", "11513181 2 17620767514468747942", "11828532 37 17532378750001935499", "12128747 34 17917425381323348313", "12147406 95 18118093945251633499", "12293681 25 18192685926560675669", "12623949 98 18202571691192515191", "13135754 10 16412122378592990042", "13383661 66 17842031937763024734", "13402501 40 18410012160543369282", "13533116 47 18060415855023939643", "1361 2 18267862972710420003", "13989917 61 18121505919413024723", "14681488 357 18410294726694714155", "14739800 52 10663830641747712629", "14863182 85 18196653123443344072", "15219462 58 17916568874334130208", "15420108 30 17256512553528923976", "15484559 13 16664869675928276045", "15664445 248 18040995184868481868", "15927050 60 16750998935600731380", "17492 54 17824281486526688308", "17909252 39 18411707620400103712", "17974551 9 17416680242118615161", "18681886 176 17612874111892861941", "19315092 285 17346309466753605211", "1979834 28 18195806490910000169", "20775530 9 18267584615394253871", "21307412 95 18122903136413151717", "21315759 227 18193829337402390670", "23379529 103 18124322601577038046", "23466295 7 17838066896647696486", "23559900 14 18336262427364301605", "25222932 49 17388517578743590203", "255183 313 17765965649005667832", "338550 245 17979070810303677199", "3737641 26 18272094859647059734", "4280585 95 18259697891544566578", "4394409 98 16240100335183938310", "445580 102 17984424036240824230", "4461854 278 17689446296204949962", "4573279 150 17754779093577846363", "46194498 28 18115026428153190021", "484989 97 18270966735923532670", "49967989 163 17117495273081036918", "613672 6 18190159335176838997", "6287921 2 18196653114647551083", "6376802 90 17832131729166567916", "6823239 73 18408879650702502625", "86090 222 18342457101255164378" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57912, 10, -2 }, { 12, 10, 0 }, { 598, 10, -2 }, { 166, 10, -2 }, { 1275, 10, -2 }, { 164, 10, -2 }, { 56, 10, -2 }, { 1299, 10, -2 }, { -31, 10, -2 }, { -259, 10, -2 }, { -188, 10, -2 }, { -9, 10, -1 }, { -128, 10, -2 }, { 417, 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 { 1258435, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3184, 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 { 8, 6, 200, 102, 146, 314, 29, 216, 318, 40, 74, 59, 265, 307, 206, 17, 158, 266, 287, 305, 236, 263, 205, 299, 58, 20, 34, 296, 313, 284, 88, 237, 309, 61, 322, 282, 25, 283, 60, 275, 316, 164, 80, 177, 92, 131, 13, 321, 194, 252, 207, 26, 209, 154, 108, 315, 39, 286, 214, 174, 300, 261, 255, 62, 301, 271, 143, 231, 312, 135, 15, 128, 221, 147, 306, 171, 71, 110, 189, 232, 229, 204, 169, 311, 73, 228, 320, 165, 319, 262, 173, 268, 279, 302, 113, 308, 11, 188, 97, 190, 141, 239, 196, 101, 297, 247, 317, 178, 3, 186, 234, 127, 303, 167, 35, 259, 285, 298, 18, 30, 98, 78, 133, 144, 304, 72, 91, 251, 99, 211, 198, 56, 109, 65, 310, 172, 235, 260, 153, 225, 134, 86, 139, 96, 105, 276, 51, 270, 5, 280, 87, 31, 103, 49, 112, 82, 70, 199, 201, 114, 94, 183, 212, 116, 22, 245, 69, 217, 155, 9, 197, 125, 185, 27, 257, 142, 187, 55, 202, 120, 50, 95, 242, 195, 67, 256, 161, 44, 32, 163, 277, 54, 119, 230, 46, 42, 33, 123, 118, 12, 43, 166, 160, 38, 111, 215, 246, 93, 2, 264, 90, 281, 63, 83, 290, 156, 10, 250, 107, 53, 179, 219, 149, 124, 258, 223, 182, 176, 75, 151, 48, 121, 21, 47, 157, 184, 224, 248, 76, 7, 244, 122, 14, 68, 175, 218, 191, 243, 1, 272, 19, 210, 136, 129, 152, 278, 292, 227, 28, 52, 150, 41, 233, 79, 273, 137, 140, 57, 106, 24, 85, 104, 66, 23, 36, 132, 180, 81, 16, 213, 226, 37, 289, 170, 168, 291, 208, 115, 89, 162, 4, 203, 238, 45, 193, 249, 254, 117, 241, 220, 253, 269, 295, 192, 84, 294, 64, 274, 148, 267, 145, 293, 240, 222, 181, 159, 77, 126, 138, 130, 100, 288 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 1.45", "10 0.5", "11 0.14", "12 -0.14", "13 -0.14", "14 -0.01", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.09", "22 -0.15", "23 0.19", "24 0.54", "25 0.12", "26 -0.15", "27 -0.15", "28 0.19", "29 -0.15", "3 -0.19", "30 -0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.65", "6 -0.57", "7 -0.85", "8 -0.55", "9 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 58, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "6 12 13 15 16 17 18 rings", "6 14 19 20 21 22 23 rings", "6 25 26 27 28 29 30 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 30, 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 } }