PC-Compounds ::= { { id { id cid 206044 }, 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 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 38, 38, 38 }, aid2 { 14, 15, 16, 22, 25, 29, 25, 28, 63, 28, 37, 38, 11, 21, 25, 13, 22, 13, 14, 39, 40, 12, 41, 42, 17, 18, 16, 43, 44, 19, 20, 24, 19, 45, 20, 46, 47, 48, 28, 49, 50, 23, 26, 27, 51, 52, 53, 30, 54, 31, 55, 33, 34, 32, 56, 32, 57, 58, 35, 59, 36, 60, 37, 61, 37, 62, 64, 65, 66 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 32592, 10, -4 }, { 46695, 10, -4 }, { -39194, 10, -4 }, { -3079, 10, -3 }, { -53553, 10, -4 }, { -50868, 10, -4 }, { -51818, 10, -4 }, { -30113, 10, -4 }, { 50619, 10, -4 }, { 51457, 10, -4 }, { -23761, 10, -4 }, { -8792, 10, -4 }, { 4981, 10, -3 }, { 38254, 10, -4 }, { 19022, 10, -4 }, { 47429, 10, -4 }, { -1427, 10, -4 }, { -2248, 10, -4 }, { 12481, 10, -4 }, { 11657, 10, -4 }, { -32914, 10, -4 }, { 48705, 10, -4 }, { 48425, 10, -4 }, { 45638, 10, -4 }, { -33143, 10, -4 }, { 46207, 10, -4 }, { 50363, 10, -4 }, { -46546, 10, -4 }, { -42383, 10, -4 }, { 45924, 10, -4 }, { 50081, 10, -4 }, { 47861, 10, -4 }, { -54843, 10, -4 }, { -33094, 10, -4 }, { -58015, 10, -4 }, { -36268, 10, -4 }, { -48727, 10, -4 }, { -64727, 10, -4 }, { 58308, 10, -4 }, { 56172, 10, -4 }, { -27589, 10, -4 }, { -26705, 10, -4 }, { 31609, 10, -4 }, { 40081, 10, -4 }, { -637, 10, -3 }, { -7817, 10, -4 }, { 18171, 10, -4 }, { 16374, 10, -4 }, { -32523, 10, -4 }, { -25401, 10, -4 }, { 42842, 10, -4 }, { 37755, 10, -4 }, { 54912, 10, -4 }, { 44652, 10, -4 }, { 52105, 10, -4 }, { 44195, 10, -4 }, { 51588, 10, -4 }, { 47641, 10, -4 }, { -62108, 10, -4 }, { -23373, 10, -4 }, { -67865, 10, -4 }, { -28991, 10, -4 }, { -62374, 10, -4 }, { -65936, 10, -4 }, { -72703, 10, -4 }, { -65481, 10, -4 } }, y { { 27813, 10, -4 }, { -7777, 10, -4 }, { 2002, 10, -4 }, { 875, 10, -4 }, { 32641, 10, -4 }, { 41838, 10, -4 }, { -51853, 10, -4 }, { 20988, 10, -4 }, { 2686, 10, -4 }, { 26589, 10, -4 }, { 28313, 10, -4 }, { 28191, 10, -4 }, { 11921, 10, -4 }, { 33515, 10, -4 }, { 27934, 10, -4 }, { 5611, 10, -4 }, { 18, 10, -1 }, { 38252, 10, -4 }, { 17872, 10, -4 }, { 38124, 10, -4 }, { 2864, 10, -3 }, { -872, 10, -3 }, { -22069, 10, -4 }, { 10019, 10, -4 }, { 7409, 10, -4 }, { -32901, 10, -4 }, { -24203, 10, -4 }, { 35062, 10, -4 }, { -11572, 10, -4 }, { -45864, 10, -4 }, { -37167, 10, -4 }, { -47997, 10, -4 }, { -15429, 10, -4 }, { -21252, 10, -4 }, { -28964, 10, -4 }, { -3479, 10, -3 }, { -38644, 10, -4 }, { -55092, 10, -4 }, { 2767, 10, -3 }, { 31467, 10, -4 }, { 38592, 10, -4 }, { 23842, 10, -4 }, { 32353, 10, -4 }, { 44179, 10, -4 }, { 10111, 10, -4 }, { 46364, 10, -4 }, { 991, 10, -3 }, { 46311, 10, -4 }, { 21958, 10, -4 }, { 36453, 10, -4 }, { 20588, 10, -4 }, { 4252, 10, -4 }, { 8687, 10, -4 }, { -31659, 10, -4 }, { -15915, 10, -4 }, { -543, 10, -2 }, { -38831, 10, -4 }, { -5809, 10, -3 }, { -7921, 10, -4 }, { -18307, 10, -4 }, { -31256, 10, -4 }, { -42285, 10, -4 }, { 36928, 10, -4 }, { -5162, 10, -3 }, { -51455, 10, -4 }, { -66013, 10, -4 } }, z { { 9742, 10, -4 }, { -1764, 10, -3 }, { -6686, 10, -4 }, { 14856, 10, -4 }, { 2551, 10, -4 }, { -18016, 10, -4 }, { -2219, 10, -4 }, { 3195, 10, -4 }, { 2023, 10, -4 }, { -5297, 10, -4 }, { 14056, 10, -4 }, { 12917, 10, -4 }, { -8082, 10, -4 }, { -2048, 10, -4 }, { 1078, 10, -3 }, { -20039, 10, -4 }, { 18959, 10, -4 }, { 5808, 10, -4 }, { 17891, 10, -4 }, { 474, 10, -3 }, { -8911, 10, -4 }, { -4211, 10, -4 }, { 1093, 10, -4 }, { -33913, 10, -4 }, { 4698, 10, -4 }, { -7412, 10, -4 }, { 14742, 10, -4 }, { -8771, 10, -4 }, { -5578, 10, -4 }, { -227, 10, -3 }, { 19883, 10, -4 }, { 11376, 10, -4 }, { -632, 10, -4 }, { -94, 10, -2 }, { 492, 10, -4 }, { -8275, 10, -4 }, { -3328, 10, -4 }, { 2924, 10, -4 }, { 3204, 10, -4 }, { -13905, 10, -4 }, { 14265, 10, -4 }, { 23635, 10, -4 }, { -10714, 10, -4 }, { -299, 10, -4 }, { 24558, 10, -4 }, { 1204, 10, -4 }, { 22614, 10, -4 }, { -614, 10, -4 }, { -1757, 10, -3 }, { -10237, 10, -4 }, { -34384, 10, -4 }, { -38852, 10, -4 }, { -39565, 10, -4 }, { -18099, 10, -4 }, { 21563, 10, -4 }, { -8889, 10, -4 }, { 30509, 10, -4 }, { 1538, 10, -3 }, { 2357, 10, -4 }, { -13257, 10, -4 }, { 4412, 10, -4 }, { -11264, 10, -4 }, { 24, 10, -2 }, { 13242, 10, -4 }, { -3642, 10, -4 }, { 312, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000324DC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1045384, 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 { 50808, 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 { "10254770 206 17831849158461468498", "10622 236 18265333915656458794", "10928967 22 18196678249313093248", "11478447 58 18335975445903317642", "12633046 712 18337094701125176269", "131258 38 18335978650602040694", "15001296 14 18410856589704892050", "15160629 131 18124308574536200547", "15320291 9 18410296882853199466", "15530120 55 17968109619887913846", "17909252 39 18271803579323173794", "19301676 85 18123183498966958215", "20775530 9 17987797561120816413", "25222932 49 18272090522326339556", "260245 28 18047464535372453650", "32027 91 18198330771934266688", "4394409 98 17615402563186435029", "44344687 77 18120105137251329275", "50080093 196 16977563142358145894", "6201460 15 18411422774196656786", "636783 189 18260258681953443442", "70251023 43 17978228584940659329", "9831232 110 18193553596270115647", "9831354 38 18120064270304411675" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73097, 10, -2 }, { 182, 10, -1 }, { 916, 10, -2 }, { 195, 10, -2 }, { 513, 10, -2 }, { 722, 10, -2 }, { -72, 10, -2 }, { 1749, 10, -2 }, { -43, 10, -1 }, { 601, 10, -2 }, { 13, 10, -1 }, { -26, 10, -1 }, { -71, 10, -2 }, { -181, 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 { 1574066, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4029, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 113, 224, 44, 272, 100, 216, 174, 279, 175, 238, 68, 232, 250, 27, 130, 88, 204, 38, 249, 99, 122, 181, 147, 214, 93, 137, 54, 30, 173, 255, 162, 231, 169, 221, 265, 260, 117, 62, 104, 107, 225, 202, 200, 215, 85, 101, 144, 156, 237, 96, 128, 89, 213, 258, 98, 67, 110, 269, 134, 167, 277, 194, 205, 267, 106, 280, 165, 46, 239, 1, 108, 123, 145, 149, 148, 252, 159, 35, 23, 59, 264, 61, 208, 196, 226, 65, 152, 105, 172, 212, 254, 141, 73, 222, 195, 39, 276, 131, 116, 84, 203, 28, 160, 251, 24, 126, 178, 184, 180, 157, 198, 50, 132, 66, 82, 34, 245, 146, 16, 247, 63, 158, 244, 42, 40, 211, 171, 187, 57, 182, 229, 45, 183, 161, 119, 74, 217, 22, 273, 163, 103, 60, 79, 32, 220, 72, 55, 262, 26, 185, 92, 151, 263, 236, 83, 78, 21, 112, 278, 37, 259, 124, 33, 197, 115, 150, 261, 143, 109, 9, 71, 19, 102, 153, 121, 228, 142, 190, 69, 271, 266, 179, 51, 268, 189, 191, 129, 209, 256, 253, 223, 17, 241, 95, 219, 80, 127, 257, 135, 246, 81, 188, 36, 176, 118, 199, 170, 15, 235, 243, 52, 47, 233, 7, 201, 120, 138, 206, 186, 275, 125, 75, 164, 111, 25, 18, 234, 58, 87, 227, 8, 193, 168, 3, 136, 53, 155, 270, 218, 77, 6, 192, 31, 242, 154, 133, 20, 70, 114, 86, 210, 177, 166, 11, 64, 240, 207, 14, 248, 230, 139, 90, 48, 274, 43, 91, 5, 4, 56, 41, 140, 13, 97, 12, 76, 49, 10, 29, 94 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.36", "10 0.18", "11 0.44", "12 -0.14", "13 0.05", "14 0.28", "15 0.08", "16 -0.04", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 0.36", "22 0.43", "23 0.05", "24 0.18", "25 0.78", "26 -0.15", "27 -0.15", "28 0.66", "29 0.08", "3 -0.23", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.08", "38 0.28", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.65", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.5", "7 -0.36", "8 -0.66", "9 -0.57" } }, { 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 { 13, 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 { "10", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 28 anion", "5 2 9 13 16 22 rings", "6 12 15 17 18 19 20 rings", "6 23 26 27 30 31 32 rings", "6 29 33 34 35 36 37 rings" } } }, count { heavy-atom 38, 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 1 } } }