PC-Compounds ::= { { id { id cid 4189 }, 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 }, element { cl, cl, cl, cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 12, 19, 21, 25, 8, 11, 9, 15, 16, 16, 20, 9, 10, 26, 27, 28, 12, 13, 14, 29, 30, 17, 18, 31, 21, 22, 20, 32, 33, 19, 34, 19, 35, 36, 23, 24, 37, 25, 38, 25, 39 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, below 26, 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 }, conformers { { x { { -26934, 10, -4 }, { -4733, 10, -3 }, { 10397, 10, -4 }, { 62875, 10, -4 }, { 1607, 10, -4 }, { -7125, 10, -4 }, { -591, 10, -4 }, { -11786, 10, -4 }, { -15337, 10, -4 }, { -20817, 10, -4 }, { 5777, 10, -4 }, { -27934, 10, -4 }, { -21726, 10, -4 }, { 19885, 10, -4 }, { 4597, 10, -4 }, { -9922, 10, -4 }, { -36166, 10, -4 }, { -29957, 10, -4 }, { -37177, 10, -4 }, { 8487, 10, -4 }, { 22878, 10, -4 }, { 30183, 10, -4 }, { 36172, 10, -4 }, { 43475, 10, -4 }, { 4647, 10, -3 }, { -12004, 10, -4 }, { -14001, 10, -4 }, { -25793, 10, -4 }, { -547, 10, -4 }, { 5261, 10, -4 }, { -16088, 10, -4 }, { 9074, 10, -4 }, { -18757, 10, -4 }, { -41804, 10, -4 }, { -30619, 10, -4 }, { 17369, 10, -4 }, { 28012, 10, -4 }, { 38527, 10, -4 }, { 51397, 10, -4 } }, y { { 757, 10, -4 }, { 38524, 10, -4 }, { 27721, 10, -4 }, { 1949, 10, -3 }, { -5234, 10, -4 }, { -32719, 10, -4 }, { -52241, 10, -4 }, { -9279, 10, -4 }, { -20832, 10, -4 }, { 2743, 10, -4 }, { 489, 10, -3 }, { 7806, 10, -4 }, { 8509, 10, -4 }, { 8755, 10, -4 }, { -35386, 10, -4 }, { -42995, 10, -4 }, { 18914, 10, -4 }, { 19616, 10, -4 }, { 24818, 10, -4 }, { -47561, 10, -4 }, { 18976, 10, -4 }, { 1856, 10, -4 }, { 22297, 10, -4 }, { 5178, 10, -4 }, { 15398, 10, -4 }, { -13444, 10, -4 }, { -18021, 10, -4 }, { -23889, 10, -4 }, { 13805, 10, -4 }, { 965, 10, -4 }, { 4712, 10, -4 }, { -28736, 10, -4 }, { -43286, 10, -4 }, { 22986, 10, -4 }, { 24136, 10, -4 }, { -53188, 10, -4 }, { -6155, 10, -4 }, { 30265, 10, -4 }, { -289, 10, -4 } }, z { { -26928, 10, -4 }, { 555, 10, -3 }, { 11594, 10, -4 }, { 2919, 10, -4 }, { 47, 10, -3 }, { 5493, 10, -4 }, { -2443, 10, -4 }, { -2031, 10, -4 }, { 7439, 10, -4 }, { -443, 10, -4 }, { -8592, 10, -4 }, { -11204, 10, -4 }, { 12136, 10, -4 }, { -5519, 10, -4 }, { 11794, 10, -4 }, { -2935, 10, -4 }, { -9347, 10, -4 }, { 13991, 10, -4 }, { 325, 10, -3 }, { 6725, 10, -4 }, { 3491, 10, -4 }, { -11914, 10, -4 }, { 6101, 10, -4 }, { -9304, 10, -4 }, { -295, 10, -4 }, { -12143, 10, -4 }, { 17956, 10, -4 }, { 6146, 10, -4 }, { -8478, 10, -4 }, { -18839, 10, -4 }, { 20605, 10, -4 }, { 19048, 10, -4 }, { -9166, 10, -4 }, { -17714, 10, -4 }, { 23854, 10, -4 }, { 9202, 10, -4 }, { -18933, 10, -4 }, { 13125, 10, -4 }, { -14355, 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 "0000105D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 573483, 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 { 25373, 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 { "10190108 129 18339092575090259667", "10940486 97 18116724100372458020", "1100329 8 18266180526672742250", "11036077 51 18410854408061829506", "11056379 131 18049456026123727988", "11552529 35 18048029968042843988", "12160290 23 17897161548972876187", "12173636 292 18410298033882673365", "12553582 1 17182239435055079382", "12633257 1 17767431306188849418", "12788726 201 18122609806804931514", "13004483 165 17760375786991288819", "13140716 1 18335708174234877882", "133893 2 17753585985278650511", "13681431 1 17613709324006536315", "13690498 29 17834135395807716542", "14955137 171 17403180297030121439", "15230672 131 18334586720726982238", "15664445 248 17480306664862055279", "15927050 60 18412267207442169958", "17913733 40 18194704604466237089", "17980427 23 16832902059855133537", "17980427 26 18196645198991014509", "18785283 64 17899709968102541051", "19784866 34 18339081488609147529", "20600515 1 17621346927326979539", "21033648 29 18412826893278722312", "21041028 32 17185034964937936213", "21120745 212 17398139495018685932", "23559900 14 17690272038353858688", "255183 313 18125463018658152851", "266924 1 18127953245148959749", "283562 15 18339358677931046903", "3380486 145 17048506939332167110", "5265222 85 18044404698023065334", "5385378 56 18122074104509086849", "59755656 520 18409444812532439285", "77188 2 17113258837038955387", "81228 2 17829618609860957803", "9981440 41 18409169887681665705" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50614, 10, -2 }, { 906, 10, -2 }, { 644, 10, -2 }, { 151, 10, -2 }, { 907, 10, -2 }, { 1137, 10, -2 }, { 7, 10, -1 }, { -131, 10, -1 }, { 54, 10, -2 }, { -194, 10, -2 }, { -23, 10, -1 }, { -107, 10, -2 }, { -17, 10, -2 }, { -42, 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 { 1054903, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2922, 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, 31, 106, 56, 64, 109, 35, 88, 156, 33, 10, 134, 161, 42, 98, 126, 49, 154, 47, 16, 143, 74, 99, 55, 82, 50, 147, 149, 59, 108, 30, 102, 152, 66, 80, 84, 68, 20, 101, 58, 79, 70, 144, 73, 7, 43, 86, 69, 100, 131, 32, 71, 46, 11, 95, 107, 103, 22, 51, 83, 19, 28, 37, 97, 17, 75, 14, 87, 142, 157, 81, 91, 39, 65, 123, 139, 132, 129, 13, 3, 85, 26, 155, 89, 140, 57, 160, 27, 76, 90, 24, 77, 62, 124, 141, 38, 36, 150, 72, 119, 104, 34, 40, 18, 135, 158, 12, 116, 21, 78, 23, 127, 2, 137, 136, 44, 120, 5, 112, 153, 94, 8, 164, 9, 45, 121, 145, 48, 162, 151, 93, 165, 53, 67, 110, 138, 54, 92, 122, 159, 146, 118, 148, 4, 117, 6, 130, 128, 15, 63, 113, 60, 115, 25, 125, 111, 163, 61, 105, 29, 96, 41, 114, 133, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 -0.14", "11 0.42", "12 0.18", "13 -0.15", "14 -0.14", "15 -0.3", "16 0.04", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "20 0.08", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "3 -0.18", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.18", "5 -0.56", "6 0.05", "7 -0.57", "8 0.42", "9 0.26" } }, { 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 { 6, 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 { "5", "1 5 acceptor", "3 6 7 16 cation", "5 6 7 15 16 20 rings", "6 10 12 13 17 18 19 rings", "6 14 21 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 } } }