PC-Compounds ::= { { id { id cid 24406489 }, 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 }, element { s, f, f, f, o, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30 }, aid2 { 5, 6, 8, 16, 31, 31, 31, 23, 11, 12, 19, 23, 45, 24, 25, 51, 13, 32, 33, 14, 34, 35, 15, 36, 37, 15, 38, 39, 40, 41, 17, 18, 19, 42, 21, 43, 20, 21, 22, 44, 46, 47, 48, 24, 49, 50, 26, 27, 29, 52, 30, 53, 29, 30, 31, 54, 55 }, order { double, double, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { -49582, 10, -4 }, { 87283, 10, -4 }, { 85487, 10, -4 }, { 88005, 10, -4 }, { -40495, 10, -4 }, { -61954, 10, -4 }, { -985, 10, -4 }, { -53045, 10, -4 }, { -5668, 10, -4 }, { 25347, 10, -4 }, { -41109, 10, -4 }, { -63414, 10, -4 }, { -45366, 10, -4 }, { -67991, 10, -4 }, { -56212, 10, -4 }, { -40537, 10, -4 }, { -26683, 10, -4 }, { -47248, 10, -4 }, { -19541, 10, -4 }, { -26251, 10, -4 }, { -40105, 10, -4 }, { -18853, 10, -4 }, { 2585, 10, -4 }, { 17122, 10, -4 }, { 39107, 10, -4 }, { 46299, 10, -4 }, { 45749, 10, -4 }, { 66775, 10, -4 }, { 60133, 10, -4 }, { 59583, 10, -4 }, { 81566, 10, -4 }, { -33793, 10, -4 }, { -36394, 10, -4 }, { -59372, 10, -4 }, { -72117, 10, -4 }, { -36693, 10, -4 }, { -49167, 10, -4 }, { -72989, 10, -4 }, { -75337, 10, -4 }, { -59644, 10, -4 }, { -52048, 10, -4 }, { -22044, 10, -4 }, { -58033, 10, -4 }, { -45494, 10, -4 }, { -942, 10, -4 }, { -11618, 10, -4 }, { -13658, 10, -4 }, { -25612, 10, -4 }, { 20004, 10, -4 }, { 17905, 10, -4 }, { 20917, 10, -4 }, { 41248, 10, -4 }, { 40536, 10, -4 }, { 65561, 10, -4 }, { 64676, 10, -4 } }, y { { 3291, 10, -4 }, { 15443, 10, -4 }, { 5326, 10, -4 }, { -6272, 10, -4 }, { 9524, 10, -4 }, { -2732, 10, -4 }, { 3558, 10, -4 }, { 14366, 10, -4 }, { -16206, 10, -4 }, { 1881, 10, -4 }, { 2022, 10, -3 }, { 9873, 10, -4 }, { 32221, 10, -4 }, { 21732, 10, -4 }, { 28411, 10, -4 }, { -8895, 10, -4 }, { -7819, 10, -4 }, { -196, 10, -2 }, { -17446, 10, -4 }, { -28153, 10, -4 }, { -29229, 10, -4 }, { -38611, 10, -4 }, { -6163, 10, -4 }, { -8621, 10, -4 }, { 2547, 10, -4 }, { 13091, 10, -4 }, { -7328, 10, -4 }, { 3886, 10, -4 }, { 13761, 10, -4 }, { -6659, 10, -4 }, { 4604, 10, -4 }, { 23578, 10, -4 }, { 12828, 10, -4 }, { 2078, 10, -4 }, { 5849, 10, -4 }, { 36319, 10, -4 }, { 40132, 10, -4 }, { 29085, 10, -4 }, { 18406, 10, -4 }, { 37339, 10, -4 }, { 21567, 10, -4 }, { 674, 10, -4 }, { -20623, 10, -4 }, { -37498, 10, -4 }, { -23496, 10, -4 }, { -43732, 10, -4 }, { -34157, 10, -4 }, { -46265, 10, -4 }, { -18356, 10, -4 }, { -89, 10, -2 }, { 9253, 10, -4 }, { 20853, 10, -4 }, { -15704, 10, -4 }, { 2205, 10, -3 }, { -14397, 10, -4 } }, z { { -15876, 10, -4 }, { -3935, 10, -4 }, { 15165, 10, -4 }, { -3056, 10, -4 }, { -25251, 10, -4 }, { -20346, 10, -4 }, { -9285, 10, -4 }, { -3259, 10, -4 }, { 2583, 10, -4 }, { -4602, 10, -4 }, { 353, 10, -3 }, { 6493, 10, -4 }, { 11923, 10, -4 }, { 1492, 10, -3 }, { 21963, 10, -4 }, { -6864, 10, -4 }, { -5645, 10, -4 }, { -953, 10, -4 }, { 1485, 10, -4 }, { 7393, 10, -4 }, { 6174, 10, -4 }, { 15085, 10, -4 }, { -2707, 10, -4 }, { 844, 10, -4 }, { -2962, 10, -4 }, { -859, 10, -3 }, { 4313, 10, -4 }, { 336, 10, -4 }, { -694, 10, -3 }, { 5962, 10, -4 }, { 21, 10, -2 }, { -3889, 10, -4 }, { 10083, 10, -4 }, { 13033, 10, -4 }, { 1218, 10, -4 }, { 17218, 10, -4 }, { 5337, 10, -4 }, { 8489, 10, -4 }, { 22337, 10, -4 }, { 27306, 10, -4 }, { 29454, 10, -4 }, { -10412, 10, -4 }, { -1748, 10, -4 }, { 10722, 10, -4 }, { 7859, 10, -4 }, { 8654, 10, -4 }, { 23635, 10, -4 }, { 19059, 10, -4 }, { -3293, 10, -4 }, { 11776, 10, -4 }, { -9981, 10, -4 }, { -14284, 10, -4 }, { 8852, 10, -4 }, { -11397, 10, -4 }, { 11646, 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 "017469D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 679373, 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 { 45689, 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 17313101934639685471", "100830 39 18260264152986513829", "10291535 26 18272657840129261755", "10411042 1 17463980425483231835", "10670039 82 18343014489489531761", "10816530 145 18186524315360310045", "10917259 128 17702658827299329312", "11007060 377 17530960332529830555", "11135926 11 18335416842186721694", "11181472 205 18271535222031438452", "11315181 36 18335700580716458535", "12082328 90 17917708002517691567", "12104220 1 18409728452663712749", "12717326 25 16805606928234034786", "12988421 55 18260546680810648911", "13885169 127 18411982473154428466", "14017579 3 18336556026575351376", "14556957 393 12967131639985946339", "15021287 119 16443065023431353814", "15183329 4 18333724715640625852", "15400415 2 18115023121598486962", "15461852 350 17489584597516708942", "15604295 49 17987510572187625720", "1577012 14 18342173328539014984", "17093844 174 18187078503158161970", "19304152 47 16081080446834017599", "195137 175 18113341942691816660", "21033648 29 17774709944442139226", "21095123 145 14634879651936235434", "21236236 1 18260827137600574679", "21756936 100 18343586223014706299", "21774942 28 18060425673245714672", "21927370 108 17532383144259608035", "23522609 53 17677638474111027204", "23523788 1 15431189884823276721", "328310 18 17561090181225835945", "397830 11 12252195125079098534", "4073 2 17168707565696163626", "4169191 19 18335415747001690286", "44555599 121 18261680354471420172", "445580 204 18273215274880730489", "44802255 64 16773794788699260837", "4516262 110 18268426829497481293", "5104073 3 18113896113225429442", "57527295 17 17774712087895148083", "58260988 114 15358554084892190683", "5937810 71 18188786053923569108", "6201320 215 17631732647700952160", "636775 72 18201999936762307176", "6691757 9 18187364346211817995", "7226269 152 18412543189360885129", "999808 66 14562532885728240330" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58744, 10, -2 }, { 2565, 10, -2 }, { 341, 10, -2 }, { 157, 10, -2 }, { 5639, 10, -2 }, { 114, 10, -2 }, { 26, 10, -2 }, { -1438, 10, -2 }, { -268, 10, -2 }, { -733, 10, -2 }, { -219, 10, -2 }, { -287, 10, -2 }, { -55, 10, -2 }, { -206, 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 { 1232052, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3346, 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, 52, 27, 103, 51, 30, 104, 107, 48, 29, 61, 20, 21, 32, 44, 23, 98, 94, 62, 68, 38, 55, 106, 54, 36, 83, 19, 67, 59, 45, 73, 99, 41, 17, 65, 89, 26, 63, 9, 47, 40, 14, 75, 105, 43, 49, 70, 16, 22, 91, 50, 93, 35, 7, 39, 60, 53, 101, 34, 86, 88, 102, 74, 79, 71, 76, 3, 64, 56, 6, 77, 96, 100, 90, 13, 81, 28, 57, 10, 97, 108, 72, 92, 37, 80, 66, 69, 5, 31, 2, 42, 8, 46, 11, 58, 4, 12, 15, 24, 25, 82, 85, 95, 87, 33, 84, 78, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.45", "10 -0.87", "11 0.36", "12 0.36", "16 -0.01", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.34", "20 -0.14", "21 -0.15", "22 0.14", "23 0.57", "24 0.43", "25 0.1", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.34", "30 -0.15", "31 1.16", "4 -0.34", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "5 -0.65", "51 0.4", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.65", "7 -0.57", "8 -0.85", "9 -0.55" } }, { 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 { 92, 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 10 cation", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "6 16 17 18 19 20 21 rings", "6 25 26 27 28 29 30 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }