PC-Compounds ::= { { id { id cid 45752359 }, 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 }, element { s, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 25, 25, 26, 26 }, aid2 { 22, 26, 13, 27, 9, 10, 11, 7, 13, 37, 19, 27, 46, 8, 9, 28, 10, 29, 30, 31, 32, 33, 34, 12, 35, 36, 15, 16, 14, 17, 18, 20, 38, 21, 39, 19, 40, 23, 41, 22, 24, 42, 24, 43, 23, 44, 45, 26, 27, 47, 48, 49, 50 }, order { single, single, double, double, 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, double, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 28, 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 }, conformers { { x { { 61398, 10, -4 }, { 1837, 10, -4 }, { 62427, 10, -4 }, { -39575, 10, -4 }, { -4233, 10, -4 }, { 47049, 10, -4 }, { -18167, 10, -4 }, { -2443, 10, -3 }, { -26555, 10, -4 }, { -36514, 10, -4 }, { -4843, 10, -3 }, { -55311, 10, -4 }, { 5026, 10, -4 }, { 18728, 10, -4 }, { -67604, 10, -4 }, { -49391, 10, -4 }, { 27042, 10, -4 }, { 23662, 10, -4 }, { 40493, 10, -4 }, { -73979, 10, -4 }, { -55764, 10, -4 }, { 45405, 10, -4 }, { 36809, 10, -4 }, { -68059, 10, -4 }, { 70897, 10, -4 }, { 67455, 10, -4 }, { 59785, 10, -4 }, { -19192, 10, -4 }, { -17579, 10, -4 }, { -27656, 10, -4 }, { -22268, 10, -4 }, { -26998, 10, -4 }, { -44887, 10, -4 }, { -33791, 10, -4 }, { -4326, 10, -3 }, { -56284, 10, -4 }, { -1393, 10, -4 }, { -72317, 10, -4 }, { -39843, 10, -4 }, { 22998, 10, -4 }, { 1779, 10, -3 }, { -83549, 10, -4 }, { -51161, 10, -4 }, { 40307, 10, -4 }, { -73022, 10, -4 }, { 409, 10, -2 }, { 79433, 10, -4 }, { 74031, 10, -4 }, { 76529, 10, -4 }, { 6023, 10, -3 } }, y { { 11956, 10, -4 }, { -1188, 10, -4 }, { -32166, 10, -4 }, { 13282, 10, -4 }, { 15581, 10, -4 }, { -15774, 10, -4 }, { 15943, 10, -4 }, { 29774, 10, -4 }, { 6607, 10, -4 }, { 27435, 10, -4 }, { 7943, 10, -4 }, { -4653, 10, -4 }, { 6929, 10, -4 }, { 7599, 10, -4 }, { -3912, 10, -4 }, { -17064, 10, -4 }, { -3552, 10, -4 }, { 19323, 10, -4 }, { -3401, 10, -4 }, { -15582, 10, -4 }, { -28735, 10, -4 }, { 8459, 10, -4 }, { 19713, 10, -4 }, { -27994, 10, -4 }, { -11607, 10, -4 }, { -4453, 10, -4 }, { -20461, 10, -4 }, { 13057, 10, -4 }, { 37091, 10, -4 }, { 33701, 10, -4 }, { 5728, 10, -4 }, { -3391, 10, -4 }, { 33925, 10, -4 }, { 29466, 10, -4 }, { 6269, 10, -4 }, { 15284, 10, -4 }, { 21241, 10, -4 }, { 5694, 10, -4 }, { -17795, 10, -4 }, { -12715, 10, -4 }, { 28433, 10, -4 }, { -15006, 10, -4 }, { -384, 10, -2 }, { 29143, 10, -4 }, { -37082, 10, -4 }, { -22961, 10, -4 }, { -18211, 10, -4 }, { -5027, 10, -4 }, { -3063, 10, -4 }, { -9861, 10, -4 } }, z { { 11175, 10, -4 }, { -18949, 10, -4 }, { -5326, 10, -4 }, { 1185, 10, -4 }, { -413, 10, -3 }, { -3781, 10, -4 }, { -7635, 10, -4 }, { -5705, 10, -4 }, { 1034, 10, -4 }, { 3287, 10, -4 }, { 11428, 10, -4 }, { 688, 10, -3 }, { -10079, 10, -4 }, { -5263, 10, -4 }, { 332, 10, -4 }, { 9217, 10, -4 }, { -6089, 10, -4 }, { 115, 10, -4 }, { -1615, 10, -4 }, { -388, 10, -3 }, { 5005, 10, -4 }, { 4081, 10, -4 }, { 4711, 10, -4 }, { -1543, 10, -4 }, { 2498, 10, -4 }, { 15314, 10, -4 }, { -2268, 10, -4 }, { -18178, 10, -4 }, { -1291, 10, -4 }, { -15426, 10, -4 }, { 1111, 10, -3 }, { -3405, 10, -4 }, { 534, 10, -4 }, { 13726, 10, -4 }, { 20977, 10, -4 }, { 13724, 10, -4 }, { 3801, 10, -4 }, { -1573, 10, -4 }, { 14354, 10, -4 }, { -1041, 10, -3 }, { 732, 10, -4 }, { -8983, 10, -4 }, { 6834, 10, -4 }, { 8925, 10, -4 }, { -4821, 10, -4 }, { -756, 10, -3 }, { 4545, 10, -4 }, { -5689, 10, -4 }, { 21282, 10, -4 }, { 21517, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BA202700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 870431, 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 { 45676, 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 17418093247419033648", "10066227 112 8574715702089053099", "10319926 262 18341334392308484124", "10372059 70 17203059479319325865", "10838868 229 18270683039431145022", "11393246 34 18409168779622261695", "11761917 87 16271101302480395638", "12522641 126 18114754853598733028", "12596602 18 18202003205094554888", "12838863 1 18270956977621030927", "12895836 83 9871751287029227685", "12895837 130 10303514131141285347", "13782708 43 18335702702672876158", "14211702 104 18408328799761877915", "14556957 393 14418416538096078966", "15183329 4 17458062672642742930", "15188451 53 18260543441967386229", "15352257 5 18409450280279150890", "15510800 12 17968106360408941979", "15575132 122 11599467766970797747", "16126227 98 9583517629759638295", "17627616 140 17531800260909409579", "17913733 40 16056886810161559343", "18222031 100 16805325491912041956", "190975 80 18413105070168006720", "19438510 23 11600005448866459525", "20028762 73 18409449193515807546", "20105231 36 17989212513360915222", "21130935 74 18271526403746077290", "21197605 99 18342459266129970182", "21424621 283 11671785974601012949", "21623969 137 17775570827280689286", "21987483 16 17628906031366486903", "229767 44 18200875179469843511", "23389318 12 17894636997898985804", "23522609 53 18047791197515508012", "23559900 14 18267298928310218521", "23569914 152 11893537623122164056", "25222932 49 18260827052081277058", "255183 313 17275098466266229725", "312425 54 18271253737731447289", "3383291 50 17968384549926010875", "3663271 9 18059861661807481465", "397830 11 18413665808144971584", "4144715 1 17985273967350716744", "4339292 15 16298651808576816944", "504579 68 11819272218552286594", "5104073 3 18130790018859961776", "54076057 127 17775849022057530332", "5718773 13 18409448107236630563", "7808743 9 9871469786535661053", "8863177 126 18410578366519356934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53282, 10, -2 }, { 2325, 10, -2 }, { 335, 10, -2 }, { 111, 10, -2 }, { 235, 10, -2 }, { 75, 10, -2 }, { 1, 10, -2 }, { 1794, 10, -2 }, { 551, 10, -2 }, { 189, 10, -2 }, { -19, 10, -2 }, { -48, 10, -2 }, { -3, 10, -2 }, { 105, 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 { 1131975, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2975, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 336, 255, 50, 154, 106, 295, 318, 42, 218, 292, 285, 39, 328, 121, 66, 290, 281, 217, 59, 99, 338, 265, 115, 233, 10, 323, 119, 51, 171, 143, 308, 176, 170, 164, 5, 271, 267, 251, 275, 321, 14, 306, 33, 58, 96, 225, 150, 273, 304, 34, 152, 269, 149, 116, 6, 7, 200, 71, 282, 266, 54, 144, 177, 194, 244, 146, 325, 259, 92, 25, 64, 137, 156, 320, 79, 56, 298, 187, 264, 243, 297, 167, 333, 108, 201, 250, 35, 314, 211, 105, 117, 169, 322, 196, 166, 313, 311, 145, 288, 192, 280, 327, 3, 219, 16, 209, 38, 118, 2, 183, 293, 48, 133, 195, 86, 252, 207, 212, 102, 83, 8, 148, 158, 260, 302, 159, 28, 30, 142, 85, 111, 279, 283, 317, 77, 305, 182, 210, 326, 135, 155, 334, 72, 129, 231, 103, 173, 307, 202, 184, 114, 36, 12, 49, 107, 256, 140, 193, 113, 236, 174, 134, 110, 276, 90, 303, 124, 80, 222, 178, 309, 248, 29, 310, 147, 203, 100, 130, 278, 46, 55, 186, 132, 206, 126, 95, 40, 330, 258, 67, 185, 68, 229, 21, 270, 228, 138, 82, 112, 226, 227, 208, 43, 161, 122, 15, 26, 216, 341, 70, 329, 190, 294, 234, 300, 52, 9, 213, 262, 230, 339, 189, 291, 179, 175, 181, 199, 139, 87, 45, 220, 18, 61, 32, 97, 254, 165, 157, 232, 123, 221, 60, 249, 272, 131, 198, 4, 136, 84, 261, 153, 253, 27, 245, 301, 57, 224, 324, 247, 235, 316, 104, 88, 125, 93, 160, 237, 241, 127, 197, 78, 53, 188, 340, 22, 337, 47, 76, 246, 163, 332, 274, 17, 101, 128, 257, 312, 205, 214, 315, 238, 172, 65, 240, 13, 296, 109, 141, 263, 277, 75, 37, 299, 24, 268, 242, 287, 74, 11, 180, 62, 31, 162, 89, 191, 168, 81, 120, 319, 23, 151, 239, 69, 204, 91, 286, 94, 223, 98, 63, 73, 41, 19, 20, 284, 331, 335, 44, 215, 289 } } } } }, 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 -0.33", "10 0.27", "11 0.41", "12 -0.14", "13 0.54", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.1", "23 -0.15", "24 -0.15", "25 0.06", "26 0.23", "27 0.57", "3 -0.57", "37 0.37", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "5 -0.73", "6 -0.55", "7 0.3", "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 { 68, 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 5 donor", "1 6 donor", "5 4 7 8 9 10 rings", "6 12 15 16 20 21 24 rings", "6 14 17 18 19 22 23 rings", "7 1 6 19 22 25 26 27 rings" } } }, count { heavy-atom 27, 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 6 } } }