PC-Compounds ::= { { id { id cid 69039833 }, 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 }, element { f, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 20, 12, 6, 7, 9, 12, 27, 42, 24, 29, 11, 12, 31, 8, 32, 33, 10, 34, 35, 13, 15, 14, 36, 37, 16, 17, 18, 38, 21, 24, 19, 39, 22, 40, 23, 41, 20, 25, 20, 43, 28, 44, 26, 45, 26, 46, 47, 48, 49, 50, 51, 52, 53, 54, 29, 55, 30, 56, 57, 58 }, order { single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 11, bottom 12, below 31, parity any, type tetrahedral } }, 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 }, conformers { { x { { 64586, 10, -4 }, { 202, 10, -3 }, { 12004, 10, -4 }, { -88, 10, -3 }, { -40299, 10, -4 }, { 7716, 10, -4 }, { 2051, 10, -4 }, { 836, 10, -4 }, { 25312, 10, -4 }, { -9482, 10, -4 }, { -2947, 10, -4 }, { 2748, 10, -4 }, { 30745, 10, -4 }, { -23469, 10, -4 }, { 33139, 10, -4 }, { 693, 10, -4 }, { -1642, 10, -3 }, { 44003, 10, -4 }, { 46399, 10, -4 }, { 51831, 10, -4 }, { -32321, 10, -4 }, { -914, 10, -3 }, { -26255, 10, -4 }, { -27906, 10, -4 }, { 49784, 10, -4 }, { -22615, 10, -4 }, { -6032, 10, -4 }, { -45157, 10, -4 }, { -48624, 10, -4 }, { -62319, 10, -4 }, { 15916, 10, -4 }, { -7708, 10, -4 }, { 4643, 10, -4 }, { 1042, 10, -3 }, { -1821, 10, -4 }, { -6332, 10, -4 }, { -9551, 10, -4 }, { 24985, 10, -4 }, { 29377, 10, -4 }, { 11104, 10, -4 }, { -19731, 10, -4 }, { 462, 10, -4 }, { 52487, 10, -4 }, { -29313, 10, -4 }, { -6309, 10, -4 }, { -36748, 10, -4 }, { -21483, 10, -4 }, { 55825, 10, -4 }, { 5609, 10, -3 }, { 41964, 10, -4 }, { -30273, 10, -4 }, { 2135, 10, -4 }, { -139, 10, -2 }, { -1003, 10, -3 }, { -52146, 10, -4 }, { -69873, 10, -4 }, { -63589, 10, -4 }, { -64076, 10, -4 } }, y { { 11055, 10, -4 }, { -11011, 10, -4 }, { -2324, 10, -4 }, { -32761, 10, -4 }, { 17397, 10, -4 }, { -16158, 10, -4 }, { 8105, 10, -4 }, { 17408, 10, -4 }, { 1079, 10, -4 }, { 28656, 10, -4 }, { -18698, 10, -4 }, { -1943, 10, -3 }, { 12746, 10, -4 }, { 23756, 10, -4 }, { -719, 10, -3 }, { -2243, 10, -3 }, { -17305, 10, -4 }, { 16144, 10, -4 }, { -3792, 10, -4 }, { 7877, 10, -4 }, { 21083, 10, -4 }, { -2477, 10, -3 }, { -19645, 10, -4 }, { 2177, 10, -3 }, { 28629, 10, -4 }, { -23377, 10, -4 }, { -38373, 10, -4 }, { 16571, 10, -4 }, { 14905, 10, -4 }, { 10083, 10, -4 }, { -23278, 10, -4 }, { 3887, 10, -4 }, { 13891, 10, -4 }, { 22142, 10, -4 }, { 1144, 10, -3 }, { 35364, 10, -4 }, { 34823, 10, -4 }, { 19273, 10, -4 }, { -16232, 10, -4 }, { -23653, 10, -4 }, { -14464, 10, -4 }, { -39097, 10, -4 }, { -10196, 10, -4 }, { 22451, 10, -4 }, { -27692, 10, -4 }, { -18561, 10, -4 }, { 23705, 10, -4 }, { 26252, 10, -4 }, { 33745, 10, -4 }, { 35697, 10, -4 }, { -25198, 10, -4 }, { -43565, 10, -4 }, { -4552, 10, -3 }, { -3055, 10, -3 }, { 14438, 10, -4 }, { 1705, 10, -3 }, { 9272, 10, -4 }, { 193, 10, -4 } }, z { { -7348, 10, -4 }, { 26637, 10, -4 }, { 33, 10, -2 }, { 19022, 10, -4 }, { 14171, 10, -4 }, { 3689, 10, -4 }, { 5694, 10, -4 }, { -6376, 10, -4 }, { 635, 10, -4 }, { -4757, 10, -4 }, { -6737, 10, -4 }, { 17704, 10, -4 }, { 6013, 10, -4 }, { -1979, 10, -4 }, { -7425, 10, -4 }, { -19674, 10, -4 }, { -3411, 10, -4 }, { 3332, 10, -4 }, { -10105, 10, -4 }, { -4725, 10, -4 }, { -12365, 10, -4 }, { -29287, 10, -4 }, { -13022, 10, -4 }, { 10996, 10, -4 }, { 9094, 10, -4 }, { -2596, 10, -3 }, { 31302, 10, -4 }, { -9498, 10, -4 }, { 3814, 10, -4 }, { 7266, 10, -4 }, { 2111, 10, -4 }, { 8032, 10, -4 }, { 14645, 10, -4 }, { -8752, 10, -4 }, { -15203, 10, -4 }, { 3341, 10, -4 }, { -13836, 10, -4 }, { 12502, 10, -4 }, { -12049, 10, -4 }, { -22466, 10, -4 }, { 6532, 10, -4 }, { 11199, 10, -4 }, { -16418, 10, -4 }, { -22715, 10, -4 }, { -39356, 10, -4 }, { -10434, 10, -4 }, { 19531, 10, -4 }, { 17906, 10, -4 }, { 1743, 10, -4 }, { 1207, 10, -3 }, { -33442, 10, -4 }, { 36376, 10, -4 }, { 2878, 10, -3 }, { 37798, 10, -4 }, { -17514, 10, -4 }, { 3495, 10, -4 }, { 18112, 10, -4 }, { 2915, 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 "041D76D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 920494, 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 { 35522, 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 { "10074138 170 17970611103699896840", "10165383 225 17418104217520070035", "11488393 25 17840601292266658663", "11578080 2 17058913636943253768", "12293681 4 17974563907714834259", "12422481 6 18054822656379570491", "12788726 201 18124012783894486338", "133893 2 17026522964844905362", "13583140 156 17391341919499741679", "140371 6 17687173610281684852", "14713325 29 18201159952849243735", "14790565 3 18059581226435110185", "14840074 17 18410575059563922685", "15274700 242 18261936527979951906", "15297060 5 17346883356437128991", "17492 54 18267280107372981845", "17980427 23 15358279103689545213", "19319366 153 18260822657564400611", "20600515 1 16888028750687911928", "20602899 9 17060345097782135830", "21756936 100 18187644743256621946", "23419403 2 17406044661515762914", "25222932 49 18187936050078423419", "3552219 110 16157958514802071962", "469060 322 17531234102398431893", "5171179 24 17269743994932050640", "57527585 103 17464803958836594385", "59755656 520 17894630361990169602", "6287921 2 17414995747824063735", "6669772 16 18336834074426569918", "81228 2 18193261104349155016" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5893, 10, -1 }, { 1052, 10, -2 }, { 433, 10, -2 }, { 244, 10, -2 }, { 509, 10, -2 }, { 172, 10, -2 }, { -73, 10, -2 }, { -1032, 10, -2 }, { 77, 10, -2 }, { -18, 10, -1 }, { -84, 10, -2 }, { -119, 10, -2 }, { 332, 10, -2 }, { -49, 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 { 1255366, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3293, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 252, 72, 156, 54, 244, 64, 53, 229, 237, 79, 50, 196, 103, 26, 266, 139, 95, 236, 227, 209, 51, 144, 172, 135, 60, 192, 31, 119, 274, 198, 154, 5, 168, 145, 240, 201, 155, 230, 49, 211, 89, 75, 69, 212, 186, 263, 57, 137, 81, 13, 165, 146, 143, 42, 238, 231, 18, 67, 256, 264, 254, 217, 126, 80, 269, 34, 235, 272, 218, 225, 56, 232, 142, 118, 243, 11, 202, 7, 216, 77, 120, 149, 204, 215, 117, 133, 15, 174, 122, 47, 110, 19, 222, 183, 170, 158, 136, 138, 157, 12, 205, 99, 166, 3, 248, 200, 94, 268, 199, 153, 25, 92, 151, 184, 191, 219, 277, 112, 233, 246, 30, 33, 129, 107, 176, 90, 267, 68, 65, 193, 163, 207, 208, 45, 100, 194, 111, 125, 17, 255, 228, 249, 73, 2, 259, 178, 147, 78, 221, 32, 250, 257, 224, 197, 271, 22, 114, 9, 223, 40, 270, 91, 275, 206, 62, 182, 169, 188, 52, 113, 242, 124, 167, 116, 44, 27, 24, 132, 108, 181, 251, 109, 10, 258, 185, 85, 83, 161, 162, 63, 35, 87, 213, 41, 74, 273, 152, 93, 220, 66, 140, 6, 239, 55, 101, 276, 123, 82, 84, 106, 260, 97, 195, 261, 4, 247, 253, 173, 148, 59, 226, 8, 102, 48, 234, 245, 187, 29, 70, 71, 115, 36, 180, 150, 37, 190, 175, 262, 98, 96, 104, 131, 23, 76, 88, 127, 189, 14, 141, 16, 160, 105, 159, 58, 86, 20, 38, 134, 39, 28, 177, 210, 241, 164, 128, 121, 130, 214, 265, 179, 61, 46, 203, 43, 171, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.19", "10 0.14", "11 -0.14", "12 0.57", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 0.19", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 0.14", "26 -0.15", "27 0.3", "28 -0.15", "29 0.17", "3 -0.84", "30 0.14", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "51 0.15", "55 0.15", "6 0.57", "7 0.37", "9 0.1" } }, { 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 { 9, 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 { "7", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 acceptor", "6 11 16 17 22 23 26 rings", "6 5 14 21 24 28 29 rings", "6 9 13 15 18 19 20 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }