PC-Compound ::= { id { id cid 4461186 }, 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 { 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 16, 16, 17, 19, 19, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 30, 31, 31, 32, 32 }, aid2 { 15, 18, 20, 21, 23, 52, 15, 18, 42, 8, 10, 11, 33, 9, 15, 34, 13, 18, 35, 12, 14, 16, 36, 37, 17, 19, 38, 14, 39, 40, 41, 17, 21, 20, 23, 25, 22, 24, 24, 28, 26, 43, 27, 44, 29, 30, 29, 45, 46, 47, 48, 49, 31, 50, 51, 32, 53, 54, 55 }, order { double, double, double, double, 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, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 11, below 33, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 15, below 34, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 13, bottom 18, below 35, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 17, bottom 19, below 38, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -3367, 10, -4 }, { 34898, 10, -4 }, { -20233, 10, -4 }, { -4775, 10, -3 }, { 18342, 10, -4 }, { 17706, 10, -4 }, { -5369, 10, -4 }, { -569, 10, -4 }, { 1212, 10, -3 }, { -224, 10, -4 }, { -20801, 10, -4 }, { -5117, 10, -4 }, { 13368, 10, -4 }, { 7985, 10, -4 }, { 4002, 10, -4 }, { -26761, 10, -4 }, { -19756, 10, -4 }, { 2324, 10, -3 }, { 4278, 10, -4 }, { -26323, 10, -4 }, { -41085, 10, -4 }, { -40493, 10, -4 }, { 15544, 10, -4 }, { -47228, 10, -4 }, { 1359, 10, -4 }, { 23999, 10, -4 }, { 9814, 10, -4 }, { -46693, 10, -4 }, { 21133, 10, -4 }, { 36157, 10, -4 }, { 48395, 10, -4 }, { 5943, 10, -3 }, { -1939, 10, -4 }, { -848, 10, -3 }, { 12676, 10, -4 }, { -24155, 10, -4 }, { -24839, 10, -4 }, { -489, 10, -3 }, { 7946, 10, -4 }, { 23865, 10, -4 }, { 11045, 10, -4 }, { 23177, 10, -4 }, { -57607, 10, -4 }, { -7255, 10, -4 }, { 761, 10, -3 }, { -46563, 10, -4 }, { -41195, 10, -4 }, { -57113, 10, -4 }, { 2764, 10, -3 }, { 34524, 10, -4 }, { 37981, 10, -4 }, { 27775, 10, -4 }, { 48244, 10, -4 }, { 6794, 10, -3 }, { 60172, 10, -4 } }, y { { -42194, 10, -4 }, { -31089, 10, -4 }, { 29622, 10, -4 }, { -13057, 10, -4 }, { 18961, 10, -4 }, { -37326, 10, -4 }, { -18682, 10, -4 }, { -33333, 10, -4 }, { -35082, 10, -4 }, { -8744, 10, -4 }, { -18293, 10, -4 }, { 5612, 10, -4 }, { -25943, 10, -4 }, { -1219, 10, -3 }, { -38487, 10, -4 }, { -4436, 10, -4 }, { 6364, 10, -4 }, { -33882, 10, -4 }, { 13497, 10, -4 }, { 19778, 10, -4 }, { -3294, 10, -4 }, { 20938, 10, -4 }, { 19772, 10, -4 }, { 10094, 10, -4 }, { 1429, 10, -3 }, { 26927, 10, -4 }, { 21444, 10, -4 }, { 3457, 10, -3 }, { 27764, 10, -4 }, { 33771, 10, -4 }, { 24996, 10, -4 }, { 27629, 10, -4 }, { -15067, 10, -4 }, { -39856, 10, -4 }, { -4549, 10, -3 }, { -23353, 10, -4 }, { -23997, 10, -4 }, { 10334, 10, -4 }, { -30361, 10, -4 }, { -25177, 10, -4 }, { -4737, 10, -4 }, { -38746, 10, -4 }, { 10741, 10, -4 }, { 9359, 10, -4 }, { 2206, 10, -3 }, { 38555, 10, -4 }, { 41452, 10, -4 }, { 34435, 10, -4 }, { 33284, 10, -4 }, { 37611, 10, -4 }, { 42838, 10, -4 }, { 2049, 10, -3 }, { 16052, 10, -4 }, { 20918, 10, -4 }, { 36439, 10, -4 } }, z { { 20687, 10, -4 }, { -2356, 10, -4 }, { -9228, 10, -4 }, { 6689, 10, -4 }, { -17941, 10, -4 }, { 1205, 10, -3 }, { -76, 10, -4 }, { -1842, 10, -4 }, { -10271, 10, -4 }, { -10212, 10, -4 }, { 172, 10, -4 }, { -854, 10, -3 }, { -22354, 10, -4 }, { -20256, 10, -4 }, { 11676, 10, -4 }, { -428, 10, -4 }, { -4296, 10, -4 }, { -68, 10, -4 }, { 586, 10, -4 }, { -511, 10, -3 }, { 3386, 10, -4 }, { -803, 10, -4 }, { -4616, 10, -4 }, { 3126, 10, -4 }, { 14159, 10, -4 }, { 3862, 10, -4 }, { 22636, 10, -4 }, { -1183, 10, -4 }, { 17488, 10, -4 }, { -1459, 10, -4 }, { -1285, 10, -4 }, { 5805, 10, -4 }, { 9732, 10, -4 }, { -5708, 10, -4 }, { -13799, 10, -4 }, { 9318, 10, -4 }, { -8302, 10, -4 }, { -18481, 10, -4 }, { -30807, 10, -4 }, { -25421, 10, -4 }, { -27544, 10, -4 }, { 20466, 10, -4 }, { 6235, 10, -4 }, { 18555, 10, -4 }, { 33253, 10, -4 }, { -1138, 10, -3 }, { 5322, 10, -4 }, { 219, 10, -3 }, { 24222, 10, -4 }, { -116, 10, -2 }, { 4483, 10, -4 }, { -19581, 10, -4 }, { -7468, 10, -4 }, { 5416, 10, -4 }, { 12083, 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 "0044128200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 723433, 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 { 61131, 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 { "10165383 225 18201167662695490921", "107951 10 18339080526899957044", "1100329 8 18194685869207110719", "11578080 2 18335703781032103349", "12156800 1 15720823387698334482", "12293681 160 17833023488319385582", "12788726 201 16962684568158801004", "13004483 165 17181931052229150027", "13135754 10 17393602910475135282", "13140716 1 18337964372680292129", "133893 2 18051658150013274093", "14028597 1 17631469950057093401", "140371 6 17624985928230116685", "14787075 74 18336554798019752726", "14790565 3 18410575128061820424", "15042514 8 17759243285914416723", "15131766 46 15474721714013722858", "15230672 131 18409167749774486268", "15439362 3 18120642535779791141", "15664445 248 17910681960123775718", "15927050 60 18341612659102952078", "20028762 73 17478057511508080415", "20600515 1 17548971161900358041", "20642791 239 17831613905690467909", "21033648 29 18058155301319053409", "21133410 230 17829650405905153594", "21133665 82 18343305882226360508", "22956985 138 18260542299380011619", "23419403 2 17118279271382232649", "23559900 14 18123753058558309775", "3298306 158 18343584066398064780", "3411729 13 18342175518851334905", "35225 105 17697869620372453234", "392239 28 18049722919323147610", "4058900 60 18338812147200190000", "5265222 85 18194974169726073340", "56638632 33 17461434715991627266", "79837 15 18192436483201878352", "81228 2 17048212257568274421", "9981440 41 18334580191643189929" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62422, 10, -2 }, { 813, 10, -2 }, { 655, 10, -2 }, { 166, 10, -2 }, { 104, 10, -2 }, { 517, 10, -2 }, { -14, 10, -2 }, { -978, 10, -2 }, { -82, 10, -2 }, { 32, 10, -1 }, { -119, 10, -2 }, { 73, 10, -2 }, { 66, 10, -2 }, { 116, 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 { 1386232, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3293, 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, 64, 41, 44, 58, 47, 37, 55, 48, 53, 11, 65, 22, 13, 18, 40, 66, 68, 16, 67, 36, 63, 61, 33, 57, 62, 34, 27, 17, 54, 60, 29, 42, 19, 3, 9, 5, 52, 28, 45, 51, 12, 46, 14, 2, 26, 50, 7, 32, 35, 24, 39, 6, 15, 25, 49, 56, 23, 4, 31, 38, 20, 43, 21, 30, 10, 59, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.57", "10 -0.28", "11 0.14", "12 0.42", "13 0.14", "14 -0.29", "15 0.57", "16 -0.12", "17 -0.12", "18 0.57", "19 -0.14", "2 -0.57", "20 0.54", "21 0.54", "22 -0.12", "23 0.08", "24 -0.14", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.57", "30 0.28", "31 -0.29", "32 -0.3", "4 -0.57", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.53", "52 0.45", "53 0.15", "54 0.15", "55 0.15", "6 -0.49", "7 0.14", "8 0.06", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 38, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 6 8 9 15 18 rings", "6 16 17 20 21 22 24 rings", "6 19 23 25 26 27 29 rings", "6 7 10 11 12 16 17 rings", "6 7 8 9 10 13 14 rings" } } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 941 } }