PC-Compounds ::= { { id { id cid 8273203 }, 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 }, element { s, 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, 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, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 17, 18, 7, 9, 12, 25, 17, 19, 26, 7, 8, 27, 28, 29, 30, 13, 31, 32, 11, 12, 11, 14, 16, 33, 15, 34, 35, 36, 15, 37, 38, 20, 39, 20, 19, 21, 22, 26, 23, 40, 24, 41, 24, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 10, lbottom 39, right 20, rtop 17, rbottom 26, parity same, type planar } }, 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 }, conformers { { x { { 37754, 10, -4 }, { -39998, 10, -4 }, { -47936, 10, -4 }, { 32989, 10, -4 }, { 2709, 10, -4 }, { -54551, 10, -4 }, { -4029, 10, -3 }, { -55573, 10, -4 }, { -30687, 10, -4 }, { -7628, 10, -4 }, { -17193, 10, -4 }, { -34732, 10, -4 }, { -69747, 10, -4 }, { -11614, 10, -4 }, { -25166, 10, -4 }, { 6502, 10, -4 }, { 27627, 10, -4 }, { 51092, 10, -4 }, { 46575, 10, -4 }, { 13699, 10, -4 }, { 64581, 10, -4 }, { 5591, 10, -3 }, { 73612, 10, -4 }, { 69354, 10, -4 }, { -54903, 10, -4 }, { 7612, 10, -4 }, { -6121, 10, -3 }, { -58021, 10, -4 }, { -33612, 10, -4 }, { -36862, 10, -4 }, { -4879, 10, -3 }, { -52451, 10, -4 }, { -14102, 10, -4 }, { -70252, 10, -4 }, { -76757, 10, -4 }, { -73042, 10, -4 }, { -4279, 10, -4 }, { -28201, 10, -4 }, { 11323, 10, -4 }, { 67977, 10, -4 }, { 52692, 10, -4 }, { 84099, 10, -4 }, { 76521, 10, -4 }, { -5405, 10, -3 }, { -5101, 10, -3 }, { -65467, 10, -4 } }, y { { 369, 10, -4 }, { -2605, 10, -4 }, { 22534, 10, -4 }, { -1669, 10, -4 }, { -3693, 10, -4 }, { -20169, 10, -4 }, { -14849, 10, -4 }, { -3344, 10, -3 }, { 6659, 10, -4 }, { 12666, 10, -4 }, { 3327, 10, -4 }, { 19213, 10, -4 }, { -38931, 10, -4 }, { 2528, 10, -3 }, { 28552, 10, -4 }, { 9254, 10, -4 }, { 608, 10, -4 }, { -3176, 10, -4 }, { -3884, 10, -4 }, { 3335, 10, -4 }, { -5185, 10, -4 }, { -6704, 10, -4 }, { -7961, 10, -4 }, { -8715, 10, -4 }, { 19721, 10, -4 }, { -537, 10, -4 }, { -12734, 10, -4 }, { -21356, 10, -4 }, { -22002, 10, -4 }, { -13418, 10, -4 }, { -40782, 10, -4 }, { -32099, 10, -4 }, { -6483, 10, -4 }, { -48428, 10, -4 }, { -3196, 10, -3 }, { -40707, 10, -4 }, { 3267, 10, -3 }, { 38399, 10, -4 }, { 12069, 10, -4 }, { -4611, 10, -4 }, { -7315, 10, -4 }, { -9549, 10, -4 }, { -10884, 10, -4 }, { 9137, 10, -4 }, { 25929, 10, -4 }, { 22116, 10, -4 } }, z { { -16533, 10, -4 }, { 11788, 10, -4 }, { 3, 10, -1 }, { 8733, 10, -4 }, { -27452, 10, -4 }, { 4505, 10, -4 }, { 4585, 10, -4 }, { -296, 10, -3 }, { 7866, 10, -4 }, { 4353, 10, -4 }, { 8333, 10, -4 }, { 3465, 10, -4 }, { -2646, 10, -4 }, { -71, 10, -4 }, { -517, 10, -4 }, { 4819, 10, -4 }, { -2883, 10, -4 }, { -6197, 10, -4 }, { 7015, 10, -4 }, { -5066, 10, -4 }, { -9541, 10, -4 }, { 17224, 10, -4 }, { 752, 10, -4 }, { 13968, 10, -4 }, { -9123, 10, -4 }, { -17417, 10, -4 }, { -44, 10, -4 }, { 14847, 10, -4 }, { 952, 10, -3 }, { -5746, 10, -4 }, { 1542, 10, -4 }, { -13381, 10, -4 }, { 11871, 10, -4 }, { -8062, 10, -4 }, { -7348, 10, -4 }, { 7641, 10, -4 }, { -3202, 10, -4 }, { -3967, 10, -4 }, { 14172, 10, -4 }, { -19837, 10, -4 }, { 27582, 10, -4 }, { -1619, 10, -4 }, { 2184, 10, -3 }, { -11765, 10, -4 }, { -17254, 10, -4 }, { -764, 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 "007E3D3300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 784481, 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 { 40675, 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 { "10 15 17917135136523870864", "10411042 1 18266741458502483995", "11273773 118 8790609246930442047", "11297750 10 18268140032998794945", "11315181 36 18260555485230108544", "11513181 2 18264489485915479851", "11809386 21 18333450963268626675", "11963148 33 18410852136410154494", "12107183 9 16596173946699373712", "12166972 35 17822854324628439167", "12236239 1 17168153295212303192", "12596602 18 18407761431004449616", "13540713 5 18193297367264957129", "13583140 156 18271232821261853256", "13631057 29 18410575093422065891", "13782708 43 18131070446086178586", "14068700 675 18261391191217886773", "15183329 4 15502367928723147667", "15188451 53 18408318916957714210", "17857418 61 17603589591305319968", "19489759 90 18335986355019164752", "20028762 73 18411421739230792658", "20511986 3 17603579703852930040", "21033648 29 17058630890957521064", "21054139 6 18187085053215514162", "21623969 137 16845578604088592574", "21728266 224 18333731307982804769", "2303208 19 17704080556126991774", "23081809 10 17676214563376159756", "23175994 123 13118583817461336212", "23402539 116 17095530564871493024", "23559900 14 18053682286611661782", "23569914 152 13410678930030269394", "23569943 247 14475575694539418788", "23622692 118 18336548317340786053", "255183 313 16845569854765672183", "3633792 109 17168139082912014326", "397830 11 18130497635135538616", "4015057 19 15864370076512142428", "49967989 163 18042144179052157498", "5718773 13 18340485694382024739", "57527295 17 12396572001196506033", "6700243 42 17983893066461129732", "67856867 119 17968107438551565644" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51722, 10, -2 }, { 195, 10, -1 }, { 315, 10, -2 }, { 156, 10, -2 }, { 1056, 10, -2 }, { 14, 10, -1 }, { 67, 10, -2 }, { 1485, 10, -2 }, { -258, 10, -2 }, { -1054, 10, -2 }, { 1, 10, -1 }, { 167, 10, -2 }, { 2, 10, -1 }, { -66, 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 { 1095749, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2905, 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 { 1, 173, 122, 217, 205, 189, 46, 125, 87, 85, 131, 137, 76, 150, 190, 129, 53, 195, 220, 99, 120, 214, 197, 13, 184, 199, 201, 177, 171, 164, 29, 211, 180, 108, 206, 74, 23, 43, 117, 101, 22, 114, 37, 141, 28, 135, 182, 17, 126, 144, 192, 15, 194, 118, 215, 134, 35, 202, 146, 142, 181, 104, 159, 147, 70, 97, 32, 81, 136, 124, 130, 5, 49, 115, 174, 212, 106, 207, 57, 193, 170, 12, 119, 143, 16, 140, 34, 2, 219, 67, 93, 111, 110, 179, 116, 183, 198, 167, 77, 166, 83, 107, 132, 59, 21, 60, 50, 160, 55, 176, 103, 161, 3, 169, 178, 88, 20, 61, 168, 200, 165, 121, 41, 98, 18, 63, 86, 208, 188, 36, 26, 158, 8, 94, 218, 102, 186, 128, 112, 156, 191, 44, 196, 221, 45, 153, 105, 92, 6, 56, 187, 100, 148, 113, 9, 138, 139, 48, 157, 185, 154, 52, 38, 24, 64, 210, 69, 172, 7, 72, 84, 42, 33, 80, 175, 162, 133, 216, 127, 68, 155, 71, 25, 145, 152, 51, 19, 91, 58, 14, 149, 203, 39, 78, 123, 79, 11, 82, 75, 73, 10, 30, 90, 204, 223, 4, 62, 213, 54, 27, 47, 95, 66, 89, 222, 40, 109, 209, 96, 65, 163, 31, 151 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.03", "11 -0.15", "12 0.08", "14 -0.15", "15 -0.15", "16 -0.18", "17 0.33", "18 0.04", "19 0.23", "2 -0.36", "20 0.11", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.49", "3 -0.36", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.56", "7 0.28", "9 0.08" } }, { 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 { 7, 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 { "8", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 4 17 18 19 rings", "6 18 19 21 22 23 24 rings", "6 9 10 11 12 14 15 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }