PC-Compounds ::= { { id { id cid 49778467 }, 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 }, element { cl, cl, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 20, 20, 21, 21, 22 }, aid2 { 17, 19, 15, 7, 30, 8, 10, 24, 8, 12, 8, 9, 23, 13, 14, 11, 12, 15, 16, 25, 17, 26, 18, 27, 20, 21, 28, 19, 19, 29, 22, 31, 22, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 23, 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 }, conformers { { x { { -37949, 10, -4 }, { -56995, 10, -4 }, { 2011, 10, -3 }, { -18058, 10, -4 }, { 9414, 10, -4 }, { 3465, 10, -4 }, { -13022, 10, -4 }, { -233, 10, -4 }, { -24112, 10, -4 }, { 19934, 10, -4 }, { 32038, 10, -4 }, { 16028, 10, -4 }, { -26001, 10, -4 }, { -32325, 10, -4 }, { 31663, 10, -4 }, { 44139, 10, -4 }, { -36102, 10, -4 }, { -42426, 10, -4 }, { -44315, 10, -4 }, { 43389, 10, -4 }, { 55866, 10, -4 }, { 55492, 10, -4 }, { -11401, 10, -4 }, { 8823, 10, -4 }, { 21534, 10, -4 }, { -19558, 10, -4 }, { -30951, 10, -4 }, { 44718, 10, -4 }, { -4872, 10, -3 }, { -11191, 10, -4 }, { 43096, 10, -4 }, { 65292, 10, -4 }, { 64622, 10, -4 } }, y { { 30301, 10, -4 }, { 17565, 10, -4 }, { 18942, 10, -4 }, { -28776, 10, -4 }, { -5833, 10, -4 }, { -23156, 10, -4 }, { -15366, 10, -4 }, { -15088, 10, -4 }, { -6892, 10, -4 }, { -8148, 10, -4 }, { -296, 10, -4 }, { -18884, 10, -4 }, { 6306, 10, -4 }, { -12382, 10, -4 }, { 1314, 10, -3 }, { -618, 10, -3 }, { 14015, 10, -4 }, { -4673, 10, -4 }, { 8527, 10, -4 }, { 20694, 10, -4 }, { 1373, 10, -4 }, { 14811, 10, -4 }, { -11569, 10, -4 }, { 1377, 10, -4 }, { -23801, 10, -4 }, { 1055, 10, -3 }, { -22613, 10, -4 }, { -16646, 10, -4 }, { -9104, 10, -4 }, { -33746, 10, -4 }, { 31154, 10, -4 }, { -3208, 10, -4 }, { 20692, 10, -4 } }, z { { 8563, 10, -4 }, { -14298, 10, -4 }, { 5504, 10, -4 }, { 13015, 10, -4 }, { 6545, 10, -4 }, { -6013, 10, -4 }, { 1102, 10, -3 }, { 3683, 10, -4 }, { 4716, 10, -4 }, { -1863, 10, -4 }, { -1787, 10, -4 }, { -9515, 10, -4 }, { 8813, 10, -4 }, { -5132, 10, -4 }, { 1938, 10, -4 }, { -5463, 10, -4 }, { 3063, 10, -4 }, { -10883, 10, -4 }, { -6786, 10, -4 }, { 1986, 10, -4 }, { -5415, 10, -4 }, { -1691, 10, -4 }, { 21198, 10, -4 }, { 13619, 10, -4 }, { -17411, 10, -4 }, { 16482, 10, -4 }, { -8527, 10, -4 }, { -8352, 10, -4 }, { -18561, 10, -4 }, { 17788, 10, -4 }, { 4888, 10, -4 }, { -8264, 10, -4 }, { -165, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F78F2300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 450773, 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 { "10498660 4 18410853261368968697", "11089746 13 18410006650848901318", "11552529 35 12685386204678761361", "11796584 16 11311792639114877718", "12107183 9 18115859712360344834", "12403259 415 18337396031762049770", "12596602 18 14490485183121697708", "12670546 177 17561364010533070359", "12769317 202 18266165163379162373", "13103583 49 12179847156628309421", "13402501 40 18408038511443944661", "13464514 151 18339085882450180434", "13583140 156 18262242247820708338", "14123255 352 18334576836672136868", "14251764 38 18340211889863418460", "14739800 52 18265876099574977304", "14848178 96 18408322164010921340", "14931854 50 18272084942721210501", "14950920 106 13623827024296260061", "15003188 100 18411694426334676789", "15183329 4 18410294675603194214", "15196674 1 18413110576078787648", "16989378 47 15553069644902955788", "16994733 274 16734083684832514781", "17780758 139 11458418046543969847", "1813 80 12607401113438026019", "18608769 82 18410015477164866083", "193927 3 12463563019746278831", "20281475 54 9007049167135564602", "21033648 144 17701540851585950256", "21033648 29 18339355391879937816", "21279426 13 18411428280760630286", "21401589 2 18260557710159746761", "221357 26 18131348639591732921", "22393880 68 18131626798626565022", "22950370 63 8646771110168137814", "23402655 69 18273495645728839244", "23557571 272 18262527021152837019", "23559900 14 18201145659245795753", "2838139 119 18408878542627404812", "312425 83 17630614414299806445", "3472631 163 18199187274871272709", "351380 180 18413106182263784460", "4028521 119 18410008840833706015", "474 4 18336826403466786019", "5104073 3 18040719142829930458", "5486654 36 9151175380840589599", "56633871 153 8502363460890525625", "5895379 119 17769368331748557321", "5924683 9 12324252689142185777", "6328613 192 18188501276259231060", "7288768 16 18041853809461187337", "7970288 3 11455590115981863101", "9981440 41 18335699472546890115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43338, 10, -2 }, { 1292, 10, -2 }, { 291, 10, -2 }, { 113, 10, -2 }, { 42, 10, -1 }, { 3, 10, -1 }, { -4, 10, -2 }, { 886, 10, -2 }, { -399, 10, -2 }, { -128, 10, -2 }, { 59, 10, -2 }, { -115, 10, -2 }, { -12, 10, -2 }, { 59, 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 { 934302, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2411, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 204, 203, 90, 223, 131, 139, 49, 205, 222, 56, 197, 9, 62, 213, 73, 230, 165, 136, 91, 241, 142, 208, 255, 173, 239, 159, 174, 156, 80, 200, 30, 246, 193, 134, 240, 71, 226, 43, 83, 167, 196, 180, 195, 155, 177, 141, 57, 92, 107, 150, 216, 231, 26, 181, 47, 97, 201, 123, 214, 242, 172, 106, 151, 89, 194, 187, 176, 160, 54, 45, 250, 102, 178, 249, 76, 251, 115, 48, 164, 192, 254, 81, 229, 228, 149, 170, 186, 252, 245, 233, 219, 175, 152, 98, 188, 101, 140, 35, 206, 110, 224, 185, 65, 79, 78, 145, 99, 122, 120, 227, 135, 143, 202, 121, 88, 243, 158, 210, 217, 16, 126, 146, 95, 166, 133, 105, 25, 253, 128, 138, 125, 211, 198, 169, 36, 232, 238, 84, 28, 21, 37, 209, 244, 68, 184, 70, 32, 24, 103, 44, 74, 212, 171, 117, 130, 19, 111, 118, 39, 40, 82, 100, 94, 22, 93, 27, 42, 157, 162, 237, 189, 215, 191, 29, 34, 14, 69, 38, 116, 236, 64, 18, 183, 218, 108, 132, 85, 33, 58, 67, 179, 221, 104, 144, 77, 190, 31, 147, 199, 41, 124, 66, 148, 220, 7, 10, 182, 234, 8, 46, 96, 248, 17, 225, 53, 20, 15, 109, 161, 207, 113, 59, 87, 11, 2, 163, 52, 127, 23, 235, 12, 86, 4, 13, 6, 75, 247, 72, 3, 61, 153, 5, 137, 50, 112, 60, 55, 154, 119, 63, 168, 51, 114, 129 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 -0.2", "11 0.05", "12 0.08", "13 -0.15", "14 -0.15", "15 0.19", "16 -0.15", "17 0.18", "18 -0.15", "19 0.18", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "24 0.27", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "4 -0.68", "5 0.03", "6 -0.57", "7 0.6", "8 0.01", "9 -0.14" } }, { 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 { 3, 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 4 acceptor", "1 4 donor", "1 5 donor", "3 5 6 8 cation", "5 5 6 8 10 12 rings", "6 11 15 16 20 21 22 rings", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 22, 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 } } }