PC-Compounds ::= { { id { id cid 17110395 }, 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 }, element { cl, cl, s, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 14, 15, 10, 11, 20, 23, 19, 9, 19, 31, 10, 12, 9, 10, 13, 14, 12, 17, 18, 15, 30, 16, 16, 32, 21, 33, 22, 34, 20, 35, 36, 22, 37, 38, 25, 26, 25, 27, 29, 39, 28, 40, 28, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { -35226, 10, -4 }, { -68803, 10, -4 }, { -17093, 10, -4 }, { 19715, 10, -4 }, { -5132, 10, -4 }, { -13568, 10, -4 }, { -8407, 10, -4 }, { -28892, 10, -4 }, { -26669, 10, -4 }, { -17946, 10, -4 }, { -2669, 10, -4 }, { 434, 10, -4 }, { -4192, 10, -3 }, { -37475, 10, -4 }, { -52726, 10, -4 }, { -50503, 10, -4 }, { 5325, 10, -4 }, { 11952, 10, -4 }, { -3948, 10, -4 }, { 9049, 10, -4 }, { 16666, 10, -4 }, { 19955, 10, -4 }, { 31888, 10, -4 }, { 53054, 10, -4 }, { 40709, 10, -4 }, { 35411, 10, -4 }, { 56578, 10, -4 }, { 47757, 10, -4 }, { 62483, 10, -4 }, { -4379, 10, -3 }, { -12248, 10, -4 }, { -58948, 10, -4 }, { 282, 10, -3 }, { 14621, 10, -4 }, { 9954, 10, -4 }, { 8606, 10, -4 }, { 22992, 10, -4 }, { 28821, 10, -4 }, { 37899, 10, -4 }, { 28941, 10, -4 }, { 66179, 10, -4 }, { 50533, 10, -4 }, { 68909, 10, -4 }, { 57052, 10, -4 }, { 6882, 10, -3 } }, y { { 37836, 10, -4 }, { -4166, 10, -4 }, { -22122, 10, -4 }, { 1471, 10, -3 }, { 8448, 10, -4 }, { 16867, 10, -4 }, { -12202, 10, -4 }, { -1878, 10, -4 }, { 11893, 10, -4 }, { -11276, 10, -4 }, { -28873, 10, -4 }, { -22253, 10, -4 }, { -6842, 10, -4 }, { 20698, 10, -4 }, { 1963, 10, -4 }, { 15733, 10, -4 }, { -39278, 10, -4 }, { -26205, 10, -4 }, { 149, 10, -2 }, { 21951, 10, -4 }, { -42994, 10, -4 }, { -36556, 10, -4 }, { 15348, 10, -4 }, { 5212, 10, -4 }, { 4567, 10, -4 }, { 26775, 10, -4 }, { 16639, 10, -4 }, { 27419, 10, -4 }, { -6314, 10, -4 }, { -17565, 10, -4 }, { 25393, 10, -4 }, { 22581, 10, -4 }, { -44347, 10, -4 }, { -21234, 10, -4 }, { 2253, 10, -3 }, { 32031, 10, -4 }, { -51021, 10, -4 }, { -39574, 10, -4 }, { -431, 10, -3 }, { 35479, 10, -4 }, { 17277, 10, -4 }, { 36341, 10, -4 }, { -6779, 10, -4 }, { -15813, 10, -4 }, { -5402, 10, -4 } }, z { { -2606, 10, -4 }, { -3302, 10, -4 }, { 11901, 10, -4 }, { 10965, 10, -4 }, { 18782, 10, -4 }, { -153, 10, -3 }, { -10266, 10, -4 }, { -1831, 10, -4 }, { -1947, 10, -4 }, { -1297, 10, -4 }, { 5292, 10, -4 }, { -6625, 10, -4 }, { -2244, 10, -4 }, { -2477, 10, -4 }, { -2774, 10, -4 }, { -2891, 10, -4 }, { 10293, 10, -4 }, { -1377, 10, -3 }, { 8408, 10, -4 }, { 5191, 10, -4 }, { 3029, 10, -4 }, { -8849, 10, -4 }, { 4614, 10, -4 }, { -1127, 10, -4 }, { 5335, 10, -4 }, { -257, 10, -3 }, { -831, 10, -3 }, { -9031, 10, -4 }, { -362, 10, -4 }, { -2291, 10, -4 }, { -6946, 10, -4 }, { -3302, 10, -4 }, { 19561, 10, -4 }, { -23053, 10, -4 }, { -5733, 10, -4 }, { 9456, 10, -4 }, { 6727, 10, -4 }, { -14359, 10, -4 }, { 10949, 10, -4 }, { -3145, 10, -4 }, { -13362, 10, -4 }, { -14569, 10, -4 }, { -9219, 10, -4 }, { 152, 10, -4 }, { 8515, 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 "0105157B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 94811, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40676, 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 { "10050765 1 18266457595603649573", "10190108 129 18053943133483773135", "107951 10 17822571723826997730", "1100329 8 17548419202874060609", "11578080 2 17606382273688579589", "12156800 1 16228052234717246770", "12592029 89 18412259523887355401", "12788726 201 17612581633357080458", "133893 2 18055086366801579337", "13402501 40 18413108359833309140", "1361 2 18407761447657005700", "138480 1 17906169547265653026", "13941206 138 18334015016606578330", "14028597 1 17703525324140098801", "14251757 5 18122634022394568020", "14713325 29 18263088854630468011", "14790565 3 18410013242985851976", "15183329 4 18409732867726594844", "15439362 3 17832418700778868581", "15664445 248 17623013391580443551", "15927050 60 18340766031324368327", "16719943 64 18338233868813664890", "17859628 97 18411133654145601234", "20642791 239 17689725155830906913", "20642791 35 17909557159765237061", "21133410 230 17827956053849178362", "23366157 5 18190177871891568099", "23559900 14 17766273172558205383", "244849 19 17680738954961712921", "249057 3 18335703897170306532", "27425 322 17096090328476002556", "3004659 81 18409165515953798240", "3298306 158 18342170055447004676", "3383291 50 18412539938155454202", "338550 245 18410572873483051916", "340366 18 18114744961951368380", "3411729 13 18340770334733158653", "4058900 60 18334020466661289136", "5085150 59 18342166766340884810", "5265222 85 18267029538575166532", "59755656 215 18411412921936383357", "6138700 20 18341894061228371878", "9981440 41 18334301989057129299" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58269, 10, -2 }, { 129, 10, -1 }, { 528, 10, -2 }, { 111, 10, -2 }, { 89, 10, -2 }, { 368, 10, -2 }, { -14, 10, -2 }, { -841, 10, -2 }, { 271, 10, -2 }, { 236, 10, -2 }, { 7, 10, -2 }, { 3, 10, -1 }, { 33, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1250305, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3239, 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, 41, 103, 96, 156, 160, 29, 58, 99, 150, 102, 69, 104, 14, 158, 120, 159, 30, 48, 105, 54, 108, 95, 132, 10, 35, 109, 33, 73, 74, 36, 143, 115, 92, 101, 49, 97, 153, 32, 17, 100, 38, 133, 121, 31, 136, 86, 87, 34, 117, 57, 141, 46, 106, 94, 122, 65, 7, 128, 79, 113, 27, 43, 61, 90, 126, 155, 151, 62, 40, 53, 24, 82, 77, 137, 47, 51, 130, 2, 131, 142, 144, 119, 149, 45, 111, 116, 147, 107, 98, 42, 81, 25, 127, 3, 157, 88, 78, 114, 64, 75, 84, 89, 8, 138, 13, 145, 26, 154, 66, 44, 80, 123, 59, 124, 71, 23, 9, 39, 12, 134, 110, 93, 76, 83, 68, 20, 152, 125, 135, 70, 6, 15, 56, 52, 60, 140, 4, 112, 91, 72, 21, 129, 67, 139, 118, 148, 11, 5, 19, 28, 37, 146, 22, 55, 18, 63, 50, 85, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 0.33", "11 0.04", "12 0.23", "13 -0.15", "14 0.18", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.18", "20 0.34", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.08", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.55", "7 -0.57", "8 0.05", "9 0.12" } }, { 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 3 7 10 11 12 rings", "6 11 12 17 18 21 22 rings", "6 23 24 25 26 27 28 rings", "6 8 9 13 14 15 16 rings" } } }, count { heavy-atom 29, 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 4 } } }