PC-Compounds ::= { { id { id cid 24791058 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 5, 17, 19, 8, 9, 10, 14, 15, 19, 6, 7, 31, 8, 32, 33, 9, 34, 35, 36, 37, 38, 39, 11, 40, 41, 16, 18, 13, 14, 42, 43, 15, 44, 45, 46, 47, 48, 49, 22, 26, 24, 25, 21, 50, 20, 27, 28, 23, 29, 23, 51, 30, 27, 52, 28, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 7384, 10, -4 }, { 67833, 10, -4 }, { -27549, 10, -4 }, { 67704, 10, -4 }, { -795, 10, -4 }, { -6771, 10, -4 }, { -11833, 10, -4 }, { -16986, 10, -4 }, { -21885, 10, -4 }, { -37238, 10, -4 }, { -5021, 10, -3 }, { 84384, 10, -4 }, { 70758, 10, -4 }, { 81467, 10, -4 }, { 61227, 10, -4 }, { -59308, 10, -4 }, { 20664, 10, -4 }, { -53107, 10, -4 }, { 61962, 10, -4 }, { 477, 10, -2 }, { -65104, 10, -4 }, { -71302, 10, -4 }, { -742, 10, -2 }, { 24481, 10, -4 }, { 30363, 10, -4 }, { -56429, 10, -4 }, { 37998, 10, -4 }, { 43883, 10, -4 }, { -67986, 10, -4 }, { -87105, 10, -4 }, { 5073, 10, -4 }, { 1237, 10, -4 }, { -11416, 10, -4 }, { -16838, 10, -4 }, { -7413, 10, -4 }, { -21362, 10, -4 }, { -11726, 10, -4 }, { -16766, 10, -4 }, { -29684, 10, -4 }, { -33251, 10, -4 }, { -39456, 10, -4 }, { 87745, 10, -4 }, { 92046, 10, -4 }, { 68683, 10, -4 }, { 70013, 10, -4 }, { 88181, 10, -4 }, { 81926, 10, -4 }, { 51268, 10, -4 }, { 60334, 10, -4 }, { -46005, 10, -4 }, { -78395, 10, -4 }, { 17064, 10, -4 }, { 27443, 10, -4 }, { -64717, 10, -4 }, { -47566, 10, -4 }, { -55072, 10, -4 }, { 40868, 10, -4 }, { 51361, 10, -4 }, { -77071, 10, -4 }, { -69169, 10, -4 }, { -59858, 10, -4 }, { -85282, 10, -4 }, { -9317, 10, -3 }, { -93077, 10, -4 } }, y { { 9066, 10, -4 }, { 20871, 10, -4 }, { -12298, 10, -4 }, { -1733, 10, -4 }, { -309, 10, -4 }, { -10052, 10, -4 }, { 7002, 10, -4 }, { -19327, 10, -4 }, { -2838, 10, -4 }, { -594, 10, -3 }, { -303, 10, -3 }, { -17096, 10, -4 }, { -22828, 10, -4 }, { -2264, 10, -4 }, { -14767, 10, -4 }, { -13231, 10, -4 }, { 932, 10, -3 }, { 10102, 10, -4 }, { 10113, 10, -4 }, { 984, 10, -3 }, { 13029, 10, -4 }, { -10302, 10, -4 }, { 2828, 10, -4 }, { 122, 10, -2 }, { 6701, 10, -4 }, { -2736, 10, -3 }, { 1246, 10, -3 }, { 6961, 10, -4 }, { 27159, 10, -4 }, { 5724, 10, -4 }, { -6202, 10, -4 }, { -15981, 10, -4 }, { -4503, 10, -4 }, { 14178, 10, -4 }, { 13067, 10, -4 }, { -26008, 10, -4 }, { -2594, 10, -3 }, { -8693, 10, -4 }, { 2634, 10, -4 }, { 3187, 10, -4 }, { -12424, 10, -4 }, { -21361, 10, -4 }, { -19068, 10, -4 }, { -20929, 10, -4 }, { -33589, 10, -4 }, { 2678, 10, -4 }, { 3033, 10, -4 }, { -13871, 10, -4 }, { -19081, 10, -4 }, { 18048, 10, -4 }, { -18255, 10, -4 }, { 14358, 10, -4 }, { 4444, 10, -4 }, { -34016, 10, -4 }, { -31144, 10, -4 }, { -28264, 10, -4 }, { 14731, 10, -4 }, { 4899, 10, -4 }, { 30741, 10, -4 }, { 28016, 10, -4 }, { 33908, 10, -4 }, { 9979, 10, -4 }, { 12681, 10, -4 }, { -3349, 10, -4 } }, z { { -12908, 10, -4 }, { -37, 10, -4 }, { -2121, 10, -4 }, { 5277, 10, -4 }, { -6023, 10, -4 }, { -1613, 10, -3 }, { 158, 10, -3 }, { -9526, 10, -4 }, { 759, 10, -3 }, { -11019, 10, -4 }, { -4043, 10, -4 }, { 11653, 10, -4 }, { 15335, 10, -4 }, { 9989, 10, -4 }, { 6623, 10, -4 }, { -1261, 10, -4 }, { -9539, 10, -4 }, { -332, 10, -4 }, { 935, 10, -4 }, { -2684, 10, -4 }, { 6157, 10, -4 }, { 523, 10, -3 }, { 894, 10, -3 }, { 3563, 10, -4 }, { -19217, 10, -4 }, { -5147, 10, -4 }, { 6992, 10, -4 }, { -15788, 10, -4 }, { 10035, 10, -4 }, { 15875, 10, -4 }, { 1175, 10, -4 }, { -20717, 10, -4 }, { -24383, 10, -4 }, { -5036, 10, -4 }, { 9574, 10, -4 }, { -17045, 10, -4 }, { -2515, 10, -4 }, { 15348, 10, -4 }, { 12988, 10, -4 }, { -15626, 10, -4 }, { -19597, 10, -4 }, { 2125, 10, -4 }, { 19198, 10, -4 }, { 25935, 10, -4 }, { 13556, 10, -4 }, { 2905, 10, -4 }, { 1957, 10, -3 }, { 11038, 10, -4 }, { -3406, 10, -4 }, { -2501, 10, -4 }, { 74, 10, -2 }, { 11198, 10, -4 }, { -29437, 10, -4 }, { -2471, 10, -4 }, { 32, 10, -4 }, { -15969, 10, -4 }, { 17227, 10, -4 }, { -23401, 10, -4 }, { 5084, 10, -4 }, { 20885, 10, -4 }, { 7134, 10, -4 }, { 25797, 10, -4 }, { 9987, 10, -4 }, { 17305, 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 "017A481200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 891286, 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 { 35523, 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 17203604926589873032", "10076449 9 14201121197433115108", "10299344 5 18260829306500601410", "10625338 131 17846502495932751969", "11135926 11 18410286991901979511", "11181472 205 18411429388736118276", "11456790 92 18202005425476777856", "11476731 38 10303807705505027381", "11719270 70 17418379090978852326", "12107183 9 18411135852968377380", "12144603 126 18336270128499405900", "12236239 1 18336263522074618428", "12373685 5 17418082209675090839", "13533116 47 18187361061030925700", "13673619 4 15357694201793946236", "13685833 64 17603862304611926758", "13914758 101 18342741801451139977", "14251764 18 18408886260604319572", "14344974 204 16734694067898955427", "14344974 52 14836400334215210441", "14347424 109 18412822504581079544", "14444916 359 16370727015384537379", "14675020 138 17846782888931125430", "15021287 119 17530683247247119389", "15119646 104 18334857208343672162", "15183329 4 18261382365038819015", "15352257 5 17530681013685153866", "15419008 145 18339921515487734409", "1577012 14 18341050804339414676", "15979999 66 9007053552545931403", "16994733 274 14979967934576235619", "1754911 235 10735877279212837474", "19302320 297 18271535273028299001", "20105231 36 15719393923544341312", "2026 5 16951390033270025002", "20511986 3 15482667970340529868", "20554085 129 16630522921509980158", "21033648 29 17632290224702617281", "21130935 74 18335700585233355170", "21267235 1 16153426151356837692", "21344244 181 17022901234236731466", "21365058 113 14707214335378134095", "21591340 7 18201996638854553855", "21756936 100 18059857269200409295", "21781051 124 13840270286317955824", "21792934 111 16630250208471644820", "23522609 53 18042712613583760661", "23569943 247 17677317317198440826", "246663 6 15646772288346500449", "3918712 181 15338547354385925712", "397638 26 17561361790283190327", "4093350 32 16988846034588180566", "4107672 100 10953450839293602691", "4325135 7 9223229650146477808", "4403749 210 14907885141706258668", "445580 167 9871744689584576930", "4616759 239 17775294872345010523", "4760202 170 13326851102671763723", "504579 68 10159696876852742611", "5385378 56 18340775857840068735", "54076057 127 16443923772562825044", "6201320 215 18271243803984522033", "636775 8 12829496930515568945", "99344 41 18341894069655269871" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59569, 10, -2 }, { 2918, 10, -2 }, { 228, 10, -2 }, { 149, 10, -2 }, { 739, 10, -2 }, { 47, 10, -2 }, { 25, 10, -2 }, { 206, 10, -2 }, { -1522, 10, -2 }, { -67, 10, -2 }, { -32, 10, -2 }, { 76, 10, -2 }, { 11, 10, -2 }, { -346, 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 { 1267882, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 332, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 41, 40, 14, 32, 9, 29, 34, 19, 3, 43, 38, 39, 7, 26, 31, 22, 46, 36, 13, 17, 28, 30, 24, 21, 15, 16, 25, 20, 47, 33, 35, 42, 44, 18, 2, 4, 8, 5, 11, 6, 45, 37, 27, 23, 10, 12 } } } } }, 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 -0.36", "10 0.41", "11 -0.14", "14 0.3", "15 0.3", "16 -0.14", "17 0.08", "18 -0.15", "19 0.54", "2 -0.57", "20 0.09", "21 -0.14", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.14", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.81", "30 0.14", "4 -0.66", "5 0.28", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "57 0.15", "58 0.15", "8 0.27", "9 0.27" } }, { 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 { 82, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "5 4 12 13 14 15 rings", "6 11 16 18 21 22 23 rings", "6 17 20 24 25 27 28 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 30, 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 1 } } }