PC-Compounds ::= { { id { id cid 10839 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 25, 26 }, aid2 { 11, 20, 19, 24, 24, 5, 7, 10, 6, 14, 27, 8, 28, 29, 9, 30, 31, 9, 32, 33, 34, 35, 18, 36, 37, 12, 13, 38, 15, 39, 40, 16, 41, 42, 43, 44, 45, 17, 46, 47, 17, 48, 49, 50, 51, 19, 52, 53, 54, 55, 21, 22, 25, 56, 26, 57, 24, 25, 26, 58, 59 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 14, below 27, 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, 59 }, conformers { { x { { 48351, 10, -4 }, { -11569, 10, -4 }, { -2681, 10, -4 }, { -58287, 10, -4 }, { -7149, 10, -3 }, { -80268, 10, -4 }, { -59043, 10, -4 }, { -81422, 10, -4 }, { -67584, 10, -4 }, { -4896, 10, -3 }, { 57998, 10, -4 }, { 61462, 10, -4 }, { 70375, 10, -4 }, { -78871, 10, -4 }, { 72493, 10, -4 }, { 81408, 10, -4 }, { 84854, 10, -4 }, { -34628, 10, -4 }, { -24674, 10, -4 }, { 36325, 10, -4 }, { 35707, 10, -4 }, { 24616, 10, -4 }, { 1167, 10, -3 }, { -1451, 10, -4 }, { 2338, 10, -3 }, { 12289, 10, -4 }, { -69956, 10, -4 }, { -90276, 10, -4 }, { -75905, 10, -4 }, { -4909, 10, -3 }, { -63074, 10, -4 }, { -8683, 10, -3 }, { -87252, 10, -4 }, { -68539, 10, -4 }, { -62533, 10, -4 }, { -50933, 10, -4 }, { -50074, 10, -4 }, { 53975, 10, -4 }, { 64573, 10, -4 }, { 52501, 10, -4 }, { 6774, 10, -3 }, { 74079, 10, -4 }, { -73152, 10, -4 }, { -88514, 10, -4 }, { -80854, 10, -4 }, { 75222, 10, -4 }, { 68743, 10, -4 }, { 78186, 10, -4 }, { 90361, 10, -4 }, { 92287, 10, -4 }, { 8945, 10, -3 }, { -31851, 10, -4 }, { -33553, 10, -4 }, { -25267, 10, -4 }, { -26885, 10, -4 }, { 44711, 10, -4 }, { 25045, 10, -4 }, { 2311, 10, -3 }, { 3428, 10, -4 } }, y { { -3742, 10, -4 }, { 9528, 10, -4 }, { 2928, 10, -3 }, { -3261, 10, -4 }, { 1918, 10, -4 }, { -9693, 10, -4 }, { -13731, 10, -4 }, { -21005, 10, -4 }, { -25509, 10, -4 }, { 7265, 10, -4 }, { -5412, 10, -4 }, { -20223, 10, -4 }, { 2985, 10, -4 }, { 10153, 10, -4 }, { -22432, 10, -4 }, { 779, 10, -4 }, { -14025, 10, -4 }, { 3069, 10, -4 }, { 13951, 10, -4 }, { 1551, 10, -4 }, { 14281, 10, -4 }, { -5746, 10, -4 }, { 12416, 10, -4 }, { 18204, 10, -4 }, { 19713, 10, -4 }, { -313, 10, -4 }, { 8541, 10, -4 }, { -6058, 10, -4 }, { -13697, 10, -4 }, { -17692, 10, -4 }, { -9786, 10, -4 }, { -29449, 10, -4 }, { -17695, 10, -4 }, { -32851, 10, -4 }, { -30581, 10, -4 }, { 1639, 10, -3 }, { 9966, 10, -4 }, { -2082, 10, -4 }, { -24245, 10, -4 }, { -25881, 10, -4 }, { 13615, 10, -4 }, { 468, 10, -4 }, { 19051, 10, -4 }, { 13627, 10, -4 }, { 4414, 10, -4 }, { -33041, 10, -4 }, { -19843, 10, -4 }, { 4747, 10, -4 }, { 6376, 10, -4 }, { -15314, 10, -4 }, { -1762, 10, -3 }, { -6117, 10, -4 }, { 774, 10, -4 }, { 15995, 10, -4 }, { 23158, 10, -4 }, { 20148, 10, -4 }, { -15668, 10, -4 }, { 29655, 10, -4 }, { -6341, 10, -4 } }, z { { 11587, 10, -4 }, { -237, 10, -4 }, { -8035, 10, -4 }, { 1111, 10, -4 }, { 5185, 10, -4 }, { 1024, 10, -3 }, { -9139, 10, -4 }, { 65, 10, -4 }, { -4442, 10, -4 }, { -2816, 10, -4 }, { 1251, 10, -4 }, { -187, 10, -4 }, { 4385, 10, -4 }, { -5483, 10, -4 }, { -10486, 10, -4 }, { -5914, 10, -4 }, { -737, 10, -3 }, { 293, 10, -4 }, { -3496, 10, -4 }, { 8038, 10, -4 }, { 2369, 10, -4 }, { 10091, 10, -4 }, { 804, 10, -4 }, { -304, 10, -3 }, { -1248, 10, -4 }, { 6475, 10, -4 }, { 13814, 10, -4 }, { 1286, 10, -3 }, { 1949, 10, -3 }, { -11428, 10, -4 }, { -1855, 10, -3 }, { 4484, 10, -4 }, { -8607, 10, -4 }, { -12524, 10, -4 }, { 3879, 10, -4 }, { 2966, 10, -4 }, { -13394, 10, -4 }, { -843, 10, -3 }, { 9542, 10, -4 }, { -301, 10, -3 }, { 4799, 10, -4 }, { 14409, 10, -4 }, { -8309, 10, -4 }, { -1606, 10, -4 }, { -14583, 10, -4 }, { -10753, 10, -4 }, { -20464, 10, -4 }, { -1562, 10, -3 }, { -2986, 10, -4 }, { -15317, 10, -4 }, { 192, 10, -3 }, { -5003, 10, -4 }, { 10977, 10, -4 }, { -14252, 10, -4 }, { 2032, 10, -4 }, { 792, 10, -4 }, { 14503, 10, -4 }, { -5628, 10, -4 }, { 8251, 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 "00002A5700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 490553, 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 { 30447, 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 14692567740773188208", "10299344 5 18411983563453512625", "10740516 88 17916319255615079606", "11409948 41 15647604542721795706", "11963148 33 18336818706891757578", "125118 31 9727626224918601210", "12592606 108 18413105078763268047", "13668630 136 18408601461586633153", "13673619 4 18410290306983845808", "13685833 64 18272088279983944072", "13885169 127 18341050727288946705", "14123256 34 18408039615513653441", "14178184 131 17988357191313367511", "14251757 52 9583520906281589254", "14344974 204 17844243141604441871", "14344974 52 10737290165299157939", "14729087 3 9583519819802491043", "15131766 46 15480105129623451440", "15183329 4 17822001039386302587", "15301273 46 18131348587782989492", "15352257 5 18272651233921596822", "15419008 145 12319465350821652026", "15979999 66 15936411164826657237", "16728433 281 15721054109563018941", "16991971 28 18335425677103046780", "16992779 147 16413769713410642480", "1818759 1 18335708256118643019", "18335252 98 18341894083362396410", "18643901 69 18260550013425280231", "195137 95 10087642580891125606", "21150785 3 15213020444531213225", "21267235 1 18408887334404509865", "21403212 168 10519984851411416884", "21585481 151 18272654554010476783", "21591340 7 10231750068000909933", "23424782 7 18411697686931973504", "23569943 247 17907583524231917906", "246663 6 18272371958189057412", "255183 451 18333452062321883932", "3004659 81 17894625972354407361", "306946 40 13984670295925363590", "3178227 256 16773795905316695818", "33532 11 18341894074081826590", "3504750 166 18273491300403675317", "445580 126 11095887055469569724", "465052 167 18342738533102645932", "5104073 3 13901034826760454582", "5385378 56 11815906643361522348", "54039377 194 18410577288118562607", "5470011 282 17748829605498812918", "5937810 71 12829476023211228783", "6058803 2 16302302057462524600", "636775 72 9151175355240363567", "636775 8 18341619175195769414", "9995097 26 18186526518039703138", "999808 66 18343017792145114391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51248, 10, -2 }, { 3121, 10, -2 }, { 249, 10, -2 }, { 95, 10, -2 }, { 1127, 10, -2 }, { 3, 10, -1 }, { 5, 10, -2 }, { 2068, 10, -2 }, { -272, 10, -2 }, { 66, 10, -2 }, { -68, 10, -2 }, { -24, 10, -2 }, { 14, 10, -2 }, { 94, 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 { 1051679, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2943, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 135, 190, 97, 248, 89, 251, 108, 218, 112, 286, 205, 82, 52, 252, 74, 193, 191, 28, 104, 274, 232, 40, 164, 268, 265, 255, 81, 256, 65, 271, 259, 92, 285, 278, 247, 20, 165, 94, 88, 150, 245, 235, 195, 174, 241, 281, 206, 262, 23, 14, 203, 249, 269, 96, 162, 176, 238, 31, 126, 273, 107, 267, 91, 50, 110, 211, 223, 134, 257, 260, 136, 105, 282, 209, 279, 142, 283, 59, 72, 61, 159, 258, 114, 263, 27, 242, 208, 227, 71, 266, 36, 161, 21, 254, 145, 168, 73, 101, 48, 18, 280, 70, 234, 170, 2, 78, 62, 32, 284, 19, 173, 66, 38, 219, 155, 182, 121, 225, 75, 237, 275, 261, 22, 196, 130, 287, 45, 270, 57, 10, 160, 132, 199, 98, 119, 33, 144, 123, 207, 217, 189, 103, 109, 116, 163, 277, 137, 253, 216, 239, 29, 210, 246, 37, 4, 156, 79, 172, 154, 128, 99, 169, 201, 8, 276, 6, 12, 77, 139, 272, 204, 149, 122, 138, 5, 220, 86, 202, 106, 264, 244, 148, 131, 43, 151, 55, 16, 233, 95, 200, 68, 228, 184, 178, 167, 51, 226, 76, 13, 229, 111, 102, 194, 166, 222, 213, 49, 11, 80, 113, 224, 143, 7, 153, 212, 288, 192, 124, 9, 250, 24, 180, 187, 171, 127, 84, 140, 47, 147, 188, 120, 15, 198, 58, 87, 54, 230, 146, 240, 63, 179, 93, 115, 25, 34, 85, 185, 243, 231, 236, 118, 221, 157, 175, 3, 214, 41, 125, 197, 39, 44, 26, 117, 186, 152, 69, 129, 141, 17, 177, 158, 67, 60, 215, 181, 90, 30, 100, 183, 46, 133, 53, 64, 35, 56, 83, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 0.27", "11 0.28", "19 0.28", "2 -0.43", "20 0.08", "21 -0.15", "22 -0.15", "23 0.09", "24 0.63", "25 -0.15", "26 -0.15", "3 -0.57", "4 -0.81", "5 0.27", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "7 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 { 104, 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 { "6", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "6 11 12 13 15 16 17 rings", "6 20 21 22 23 25 26 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 26, 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 1 } } }