PC-Compounds ::= { { id { id cid 56553901 }, 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 }, element { cl, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 29, 29, 29, 30, 30, 30 }, aid2 { 27, 26, 29, 28, 30, 9, 10, 14, 12, 13, 15, 15, 17, 15, 21, 21, 49, 50, 11, 31, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 16, 41, 42, 18, 19, 20, 22, 23, 43, 24, 44, 21, 25, 26, 45, 27, 47, 27, 48, 28, 46, 28, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, 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 }, conformers { { x { { 6633, 10, -4 }, { -4298, 10, -3 }, { -53082, 10, -4 }, { 33715, 10, -4 }, { 14829, 10, -4 }, { -4133, 10, -4 }, { -1475, 10, -4 }, { -1804, 10, -3 }, { 41414, 10, -4 }, { 28339, 10, -4 }, { 32407, 10, -4 }, { 21756, 10, -4 }, { 23153, 10, -4 }, { 41585, 10, -4 }, { 2496, 10, -4 }, { 32845, 10, -4 }, { -16028, 10, -4 }, { 29525, 10, -4 }, { 28066, 10, -4 }, { -21251, 10, -4 }, { -13419, 10, -4 }, { -23582, 10, -4 }, { 21428, 10, -4 }, { 1997, 10, -3 }, { -337, 10, -2 }, { -3597, 10, -3 }, { 1665, 10, -3 }, { -41037, 10, -4 }, { -37073, 10, -4 }, { -53045, 10, -4 }, { 48703, 10, -4 }, { 47265, 10, -4 }, { 36086, 10, -4 }, { 20538, 10, -4 }, { 26481, 10, -4 }, { 38812, 10, -4 }, { 29501, 10, -4 }, { 14908, 10, -4 }, { 29208, 10, -4 }, { 16994, 10, -4 }, { 492, 10, -2 }, { 47246, 10, -4 }, { 33271, 10, -4 }, { 30551, 10, -4 }, { -19201, 10, -4 }, { -37943, 10, -4 }, { 18941, 10, -4 }, { 16308, 10, -4 }, { -23124, 10, -4 }, { -12025, 10, -4 }, { -43999, 10, -4 }, { -35949, 10, -4 }, { -27674, 10, -4 }, { -63373, 10, -4 }, { -48939, 10, -4 }, { -4726, 10, -3 } }, y { { 54226, 10, -4 }, { 14058, 10, -4 }, { 3975, 10, -4 }, { -6536, 10, -4 }, { -26442, 10, -4 }, { -13099, 10, -4 }, { -27732, 10, -4 }, { -28919, 10, -4 }, { -18593, 10, -4 }, { -6303, 10, -4 }, { -29679, 10, -4 }, { -19198, 10, -4 }, { -36324, 10, -4 }, { 5577, 10, -4 }, { -22243, 10, -4 }, { 17755, 10, -4 }, { -8994, 10, -4 }, { 25286, 10, -4 }, { 21508, 10, -4 }, { -14009, 10, -4 }, { -23403, 10, -4 }, { 428, 10, -4 }, { 36569, 10, -4 }, { 32792, 10, -4 }, { -9644, 10, -4 }, { 482, 10, -3 }, { 40322, 10, -4 }, { -22, 10, -3 }, { 18711, 10, -4 }, { 15309, 10, -4 }, { -16414, 10, -4 }, { -22179, 10, -4 }, { -3497, 10, -4 }, { 1369, 10, -4 }, { -25602, 10, -4 }, { -37449, 10, -4 }, { -25612, 10, -4 }, { -16941, 10, -4 }, { -4185, 10, -3 }, { -43938, 10, -4 }, { 7138, 10, -4 }, { 4711, 10, -4 }, { 2258, 10, -3 }, { 15712, 10, -4 }, { 4067, 10, -4 }, { -13478, 10, -4 }, { 42355, 10, -4 }, { 35591, 10, -4 }, { -22927, 10, -4 }, { -35904, 10, -4 }, { 25984, 10, -4 }, { 10633, 10, -4 }, { 2402, 10, -3 }, { 17459, 10, -4 }, { 24066, 10, -4 }, { 13192, 10, -4 } }, z { { 7205, 10, -4 }, { -15864, 10, -4 }, { 7972, 10, -4 }, { -774, 10, -4 }, { -887, 10, -3 }, { -11277, 10, -4 }, { 7683, 10, -4 }, { 24351, 10, -4 }, { 2532, 10, -4 }, { -14485, 10, -4 }, { 8236, 10, -4 }, { -19571, 10, -4 }, { -1949, 10, -4 }, { 1631, 10, -4 }, { -391, 10, -3 }, { 3034, 10, -4 }, { -6539, 10, -4 }, { -8229, 10, -4 }, { 15589, 10, -4 }, { 5494, 10, -4 }, { 1214, 10, -3 }, { -13477, 10, -4 }, { -6936, 10, -4 }, { 16883, 10, -4 }, { 10352, 10, -4 }, { -8713, 10, -4 }, { 5621, 10, -4 }, { 3215, 10, -4 }, { -27984, 10, -4 }, { 16639, 10, -4 }, { 10447, 10, -4 }, { -6029, 10, -4 }, { -21745, 10, -4 }, { -15005, 10, -4 }, { 16529, 10, -4 }, { 12594, 10, -4 }, { -23974, 10, -4 }, { -27842, 10, -4 }, { -9246, 10, -4 }, { 2991, 10, -4 }, { -6134, 10, -4 }, { 1101, 10, -3 }, { -18064, 10, -4 }, { 24441, 10, -4 }, { -22729, 10, -4 }, { 1959, 10, -3 }, { -15796, 10, -4 }, { 26727, 10, -4 }, { 30731, 10, -4 }, { 28564, 10, -4 }, { -32348, 10, -4 }, { -35297, 10, -4 }, { -26122, 10, -4 }, { 19511, 10, -4 }, { 11513, 10, -4 }, { 25687, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035EF1AD00000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1232309, 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 { 45707, 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 { "10256941 240 16902387315990344001", "10764073 3 9431877550969485023", "11059048 146 17908151223474922308", "11456790 92 18044098952022712481", "12100795 323 17905038510309224085", "12156800 1 17039749935229021458", "12633257 1 18114728447785647658", "12788726 201 18049155567450058842", "12925494 130 18413113879357252753", "13122387 1 17981050708717804040", "13402501 40 18335697230636881452", "13583140 156 18407758153248544495", "14251764 38 18268715085504657907", "14866123 147 15957796275125030074", "150020 26 18334293214475924988", "151778 21 18193564582211422372", "15475509 84 17903917756300456474", "16992727 255 17901687161310739052", "17921350 177 18115847741906851008", "17974551 9 17604975074624463138", "20567600 299 18202276992148656176", "20764821 26 18339922748285558380", "21033648 29 17822002069545307799", "21133410 62 16891457655378392829", "21860390 5 18201725024574063982", "22122407 14 18056777438094092977", "25019877 29 13596554038339506836", "3187 122 17465098645470544659", "3298306 158 18337380643126596789", "4371632 12 17912620682992416549", "474 4 18343301495845893391", "5252454 2 18265623258665128788" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58261, 10, -2 }, { 929, 10, -2 }, { 615, 10, -2 }, { 2, 10, 0 }, { 852, 10, -2 }, { 538, 10, -2 }, { 43, 10, -2 }, { 249, 10, -2 }, { -64, 10, -2 }, { -58, 10, -1 }, { -166, 10, -2 }, { 164, 10, -2 }, { 26, 10, -2 }, { 178, 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 { 1246233, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3244, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 53, 174, 203, 135, 245, 125, 229, 79, 187, 101, 191, 27, 100, 151, 265, 144, 205, 92, 235, 45, 106, 194, 178, 170, 25, 243, 185, 201, 129, 138, 74, 212, 176, 112, 173, 211, 141, 119, 249, 31, 232, 244, 214, 236, 42, 209, 114, 136, 87, 7, 3, 200, 241, 120, 155, 164, 68, 257, 148, 150, 65, 6, 262, 162, 18, 216, 110, 143, 261, 104, 139, 237, 217, 98, 183, 224, 66, 128, 259, 55, 222, 167, 126, 153, 250, 85, 96, 88, 51, 266, 213, 10, 124, 208, 186, 109, 196, 48, 132, 107, 225, 102, 255, 40, 4, 111, 159, 26, 73, 228, 76, 70, 17, 9, 252, 62, 221, 218, 189, 242, 11, 163, 131, 82, 169, 149, 130, 246, 240, 115, 184, 81, 72, 134, 16, 94, 29, 43, 64, 268, 142, 35, 137, 83, 177, 154, 32, 21, 260, 197, 272, 223, 219, 230, 69, 118, 165, 20, 116, 71, 56, 122, 190, 227, 5, 52, 253, 204, 54, 172, 198, 264, 13, 34, 181, 239, 251, 267, 23, 63, 256, 157, 103, 15, 19, 89, 39, 152, 80, 59, 269, 161, 108, 231, 50, 258, 49, 206, 215, 105, 91, 270, 1, 86, 226, 179, 2, 14, 156, 38, 207, 140, 160, 220, 36, 12, 77, 61, 145, 127, 95, 233, 44, 199, 121, 188, 158, 67, 147, 210, 263, 254, 180, 234, 182, 166, 28, 84, 41, 46, 60, 33, 113, 202, 57, 90, 175, 37, 24, 30, 247, 93, 133, 75, 123, 22, 248, 238, 117, 192, 47, 193, 58, 168, 271, 99, 146, 195, 97, 78, 171 } } } } }, 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 -0.18", "10 0.27", "12 0.37", "13 0.37", "14 0.41", "15 0.72", "16 -0.14", "17 0.31", "18 -0.15", "19 -0.15", "2 -0.36", "21 0.41", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.18", "28 0.08", "29 0.28", "3 -0.36", "30 0.28", "4 -0.81", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.4", "5 -0.84", "50 0.4", "6 -0.62", "7 -0.62", "8 -0.9", "9 0.27" } }, { 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 { 64, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 8 donor", "4 5 6 7 15 cation", "6 16 18 19 23 24 27 rings", "6 17 20 22 25 26 28 rings", "6 6 7 15 17 20 21 rings", "7 4 5 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 3 } } }