PC-Compounds ::= { { id { id cid 69201182 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 26 }, aid2 { 11, 32, 15, 19, 14, 24, 26, 24, 17, 22, 8, 10, 27, 28, 9, 12, 11, 13, 11, 14, 15, 29, 16, 30, 17, 16, 31, 18, 20, 33, 23, 34, 35, 21, 36, 22, 24, 37, 25, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { -5515, 10, -4 }, { 56928, 10, -4 }, { -9014, 10, -4 }, { -58401, 10, -4 }, { -70317, 10, -4 }, { -23524, 10, -4 }, { 15274, 10, -4 }, { 24254, 10, -4 }, { 17182, 10, -4 }, { 2409, 10, -4 }, { 3568, 10, -4 }, { 37564, 10, -4 }, { 23333, 10, -4 }, { -9658, 10, -4 }, { 43827, 10, -4 }, { 36777, 10, -4 }, { -23008, 10, -4 }, { -33909, 10, -4 }, { 65238, 10, -4 }, { -46128, 10, -4 }, { -47057, 10, -4 }, { -35567, 10, -4 }, { 79274, 10, -4 }, { -59674, 10, -4 }, { 86341, 10, -4 }, { -70198, 10, -4 }, { 19034, 10, -4 }, { 14076, 10, -4 }, { 42569, 10, -4 }, { 18072, 10, -4 }, { 41807, 10, -4 }, { -1376, 10, -4 }, { -33114, 10, -4 }, { 62001, 10, -4 }, { 64894, 10, -4 }, { -548, 10, -2 }, { -35369, 10, -4 }, { 83955, 10, -4 }, { 96524, 10, -4 }, { 82159, 10, -4 }, { -67572, 10, -4 }, { -73932, 10, -4 }, { -77851, 10, -4 } }, y { { 7545, 10, -4 }, { 11383, 10, -4 }, { -31982, 10, -4 }, { 1941, 10, -3 }, { 2602, 10, -4 }, { -626, 10, -4 }, { -15884, 10, -4 }, { -4368, 10, -4 }, { 5104, 10, -4 }, { -11569, 10, -4 }, { 276, 10, -4 }, { -2477, 10, -4 }, { 16679, 10, -4 }, { -1968, 10, -3 }, { 9176, 10, -4 }, { 18668, 10, -4 }, { -13045, 10, -4 }, { -19577, 10, -4 }, { -103, 10, -4 }, { -12939, 10, -4 }, { -151, 10, -4 }, { 5513, 10, -4 }, { 3628, 10, -4 }, { 7042, 10, -4 }, { -2117, 10, -4 }, { 27493, 10, -4 }, { -25216, 10, -4 }, { -1678, 10, -3 }, { -9917, 10, -4 }, { 24124, 10, -4 }, { 27688, 10, -4 }, { 15731, 10, -4 }, { -29539, 10, -4 }, { -8358, 10, -4 }, { -3389, 10, -4 }, { -17884, 10, -4 }, { 15435, 10, -4 }, { 11469, 10, -4 }, { 1038, 10, -4 }, { -9993, 10, -4 }, { 36962, 10, -4 }, { 2955, 10, -3 }, { 22499, 10, -4 } }, z { { 13149, 10, -4 }, { -5019, 10, -4 }, { -1643, 10, -4 }, { -5931, 10, -4 }, { 4336, 10, -4 }, { -5644, 10, -4 }, { -6678, 10, -4 }, { -3177, 10, -4 }, { 4414, 10, -4 }, { -85, 10, -4 }, { 6149, 10, -4 }, { -6458, 10, -4 }, { 887, 10, -3 }, { -669, 10, -4 }, { -1991, 10, -4 }, { 5606, 10, -4 }, { -325, 10, -4 }, { 5195, 10, -4 }, { -6574, 10, -4 }, { 526, 10, -3 }, { -121, 10, -4 }, { -5402, 10, -4 }, { -3128, 10, -4 }, { -203, 10, -4 }, { 6669, 10, -4 }, { -66, 10, -2 }, { -2378, 10, -4 }, { -17516, 10, -4 }, { -12554, 10, -4 }, { 1474, 10, -3 }, { 9007, 10, -4 }, { 16318, 10, -4 }, { 9413, 10, -4 }, { -99, 10, -4 }, { -17024, 10, -4 }, { 955, 10, -3 }, { -9795, 10, -4 }, { -9022, 10, -4 }, { 8663, 10, -4 }, { 12837, 10, -4 }, { -11389, 10, -4 }, { 3475, 10, -4 }, { -12615, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041FED1E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 882739, 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 { 45757, 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 18113623370423698481", "10050765 1 18052536862020770240", "10165383 225 18409166598058190421", "10411042 1 17831585645719159827", "106641 1 11891339768034373292", "10670039 82 18408598141873027117", "10674148 151 18040713685123651288", "11135609 99 9727051175573049049", "11315181 36 17418099857653264418", "11408170 108 15912783683092459806", "11719270 70 18202565064986612926", "11796584 16 18337956788047992586", "12236239 1 18040718117208094862", "12403259 415 18199749304967956529", "12788726 201 17988927717044902992", "12838862 33 17917700293895283434", "13402501 40 18412544314726978989", "13914758 101 18333452028404308314", "14251752 14 18335422378968979380", "14251764 18 18186235134995680706", "14341114 328 16515688857847452013", "14856354 85 16515687792084211555", "15183329 4 18342464738096873592", "15778101 99 18334859420383347543", "15927050 60 18408602591058946898", "16087824 20 18338798914073830060", "17780758 139 11674873382510110183", "18608769 82 18339648953586099027", "19611394 137 17823433763251083753", "19841028 212 18114457852927378522", "20105231 36 12757149057303400560", "21033648 29 18340480179031626112", "21054139 6 12535632669457018836", "21150785 3 13758354475330540746", "21223535 225 17131565946349759337", "21279426 13 18271536320656875630", "21585482 111 18192714441645865797", "21792934 111 18131343113097730888", "21792961 116 18343027683075099243", "21859007 373 18341881992639873928", "22224240 67 13479134622617301768", "23536379 177 17895193333771686110", "23559900 14 18130785724541076976", "249057 3 18412828010354548220", "2838139 119 18412541041887760893", "293599 30 18411700997971918043", "3004659 81 18337115657568227788", "3009799 131 17775286071618883752", "335352 9 18342739650221137924", "350125 39 18337106778800084460", "3545911 37 18411140251315497161", "4073 2 17895481444225326602", "5104073 3 18114185177900138187", "59682541 35 10809349957885575020", "59755656 215 18342461422244886804", "59755656 520 18187922919287771927" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50074, 10, -2 }, { 2072, 10, -2 }, { 234, 10, -2 }, { 88, 10, -2 }, { 1383, 10, -2 }, { 28, 10, -2 }, { -7, 10, -2 }, { -998, 10, -2 }, { 153, 10, -2 }, { -324, 10, -2 }, { 12, 10, -2 }, { 2, 10, -1 }, { -13, 10, -2 }, { 118, 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 { 1092292, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2725, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 60, 27, 48, 118, 10, 49, 140, 83, 71, 77, 127, 70, 47, 78, 109, 103, 67, 52, 102, 32, 33, 35, 114, 20, 57, 137, 93, 66, 8, 84, 110, 133, 39, 9, 97, 59, 129, 128, 55, 41, 14, 65, 22, 34, 69, 94, 46, 126, 130, 28, 72, 139, 105, 2, 29, 112, 122, 43, 64, 12, 90, 98, 92, 7, 30, 54, 5, 141, 123, 89, 63, 74, 45, 4, 75, 100, 116, 96, 91, 13, 73, 23, 136, 132, 106, 79, 16, 18, 117, 88, 36, 51, 24, 37, 40, 143, 86, 87, 111, 121, 26, 81, 19, 99, 44, 134, 38, 113, 80, 115, 25, 85, 120, 6, 138, 17, 11, 119, 56, 124, 104, 135, 142, 21, 68, 31, 107, 108, 95, 131, 76, 15, 3, 82, 62, 58, 42, 125, 50, 53, 101, 61 } } } } }, 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 -0.53", "10 -0.12", "11 0.05", "12 -0.15", "13 -0.15", "14 0.47", "15 0.08", "16 -0.15", "17 0.4", "18 -0.15", "19 0.42", "2 -0.36", "20 -0.15", "21 0.09", "22 0.16", "23 -0.29", "24 0.63", "25 -0.3", "26 0.28", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.45", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.43", "40 0.15", "5 -0.57", "6 -0.62", "7 0.28", "8 -0.14", "9 0.03" } }, { 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 { 72, 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 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 8 9 10 11 rings", "6 6 17 18 20 21 22 rings", "6 8 9 12 13 15 16 rings" } } }, count { heavy-atom 26, 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 22 } } }