PC-Compound ::= { id { id cid 4520676 }, 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, o, o, 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, 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, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 4, 5, 8, 21, 31, 14, 22, 32, 9, 12, 14, 15, 20, 10, 13, 33, 11, 34, 35, 12, 16, 17, 36, 37, 38, 15, 39, 40, 18, 41, 19, 42, 19, 43, 44, 22, 23, 24, 25, 26, 27, 45, 29, 46, 30, 47, 28, 48, 28, 49, 50, 31, 51, 31, 52, 53, 54, 55 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 13, below 33, 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 { { 239, 10, -2 }, { 54724, 10, -4 }, { -15621, 10, -4 }, { 2163, 10, -3 }, { 30907, 10, -4 }, { -2002, 10, -4 }, { -22282, 10, -4 }, { 8713, 10, -4 }, { -19579, 10, -4 }, { -3248, 10, -3 }, { -42544, 10, -4 }, { -36316, 10, -4 }, { -16314, 10, -4 }, { -12983, 10, -4 }, { 1503, 10, -4 }, { -56316, 10, -4 }, { -4384, 10, -3 }, { -63952, 10, -4 }, { -57753, 10, -4 }, { 8096, 10, -4 }, { 33196, 10, -4 }, { 277, 10, -3 }, { 12926, 10, -4 }, { 41011, 10, -4 }, { 32419, 10, -4 }, { 2247, 10, -4 }, { 12401, 10, -4 }, { 7061, 10, -4 }, { 48329, 10, -4 }, { 39736, 10, -4 }, { 47691, 10, -4 }, { -7275, 10, -4 }, { -11292, 10, -4 }, { -35068, 10, -4 }, { -31615, 10, -4 }, { -14674, 10, -4 }, { -24421, 10, -4 }, { -725, 10, -3 }, { 4179, 10, -4 }, { 3542, 10, -4 }, { -61078, 10, -4 }, { -39407, 10, -4 }, { -74769, 10, -4 }, { -63841, 10, -4 }, { 1696, 10, -3 }, { 41682, 10, -4 }, { 26292, 10, -4 }, { -1757, 10, -4 }, { 16115, 10, -4 }, { 6648, 10, -4 }, { 5453, 10, -3 }, { 39242, 10, -4 }, { -16098, 10, -4 }, { -10597, 10, -4 }, { 411, 10, -4 } }, y { { -7256, 10, -4 }, { 3467, 10, -3 }, { -7686, 10, -4 }, { -2685, 10, -4 }, { -19778, 10, -4 }, { -3317, 10, -3 }, { 9825, 10, -4 }, { -7113, 10, -4 }, { 21551, 10, -4 }, { 23757, 10, -4 }, { 16262, 10, -4 }, { 7995, 10, -4 }, { 34056, 10, -4 }, { 1937, 10, -4 }, { 5568, 10, -4 }, { 1633, 10, -3 }, { -463, 10, -4 }, { 7959, 10, -4 }, { -386, 10, -4 }, { -16067, 10, -4 }, { 5395, 10, -4 }, { -28703, 10, -4 }, { -11491, 10, -4 }, { 1977, 10, -4 }, { 18384, 10, -4 }, { -37143, 10, -4 }, { -19933, 10, -4 }, { -32758, 10, -4 }, { 11932, 10, -4 }, { 28339, 10, -4 }, { 25112, 10, -4 }, { -46415, 10, -4 }, { 19397, 10, -4 }, { 34317, 10, -4 }, { 19057, 10, -4 }, { 42675, 10, -4 }, { 36532, 10, -4 }, { 3262, 10, -3 }, { 12335, 10, -4 }, { 1055, 10, -3 }, { 22643, 10, -4 }, { -6986, 10, -4 }, { 7829, 10, -4 }, { -6883, 10, -4 }, { -1504, 10, -4 }, { -8223, 10, -4 }, { 21116, 10, -4 }, { -47219, 10, -4 }, { -16504, 10, -4 }, { -39317, 10, -4 }, { 9423, 10, -4 }, { 38603, 10, -4 }, { -47413, 10, -4 }, { -48296, 10, -4 }, { -53885, 10, -4 } }, z { { -15635, 10, -4 }, { 11634, 10, -4 }, { -15488, 10, -4 }, { -29224, 10, -4 }, { -13436, 10, -4 }, { -8988, 10, -4 }, { -1613, 10, -4 }, { -7067, 10, -4 }, { 7233, 10, -4 }, { 15413, 10, -4 }, { 7274, 10, -4 }, { -2115, 10, -4 }, { -1012, 10, -4 }, { -8254, 10, -4 }, { -6031, 10, -4 }, { 8851, 10, -4 }, { -10131, 10, -4 }, { 724, 10, -4 }, { -8681, 10, -4 }, { 4456, 10, -4 }, { -7405, 10, -4 }, { 2968, 10, -4 }, { 16546, 10, -4 }, { 3464, 10, -4 }, { -1205, 10, -3 }, { 14062, 10, -4 }, { 27638, 10, -4 }, { 26397, 10, -4 }, { 994, 10, -3 }, { -5574, 10, -4 }, { 542, 10, -3 }, { -9316, 10, -4 }, { 14042, 10, -4 }, { 16622, 10, -4 }, { 25273, 10, -4 }, { 5539, 10, -4 }, { -7955, 10, -4 }, { -6966, 10, -4 }, { -14199, 10, -4 }, { 3416, 10, -4 }, { 16276, 10, -4 }, { -17552, 10, -4 }, { 1736, 10, -4 }, { -14915, 10, -4 }, { 178, 10, -2 }, { 7111, 10, -4 }, { -20581, 10, -4 }, { 1387, 10, -3 }, { 37252, 10, -4 }, { 35045, 10, -4 }, { 18494, 10, -4 }, { -9087, 10, -4 }, { -2902, 10, -4 }, { -1958, 10, -3 }, { -7057, 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 "0044FAE400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1075589, 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 { 40705, 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 { "10090160 65 18334294266916979389", "10764073 3 13407612443191362323", "11578080 2 17697917917859996858", "12107698 1 18200599077565109516", "12156800 1 17834367374816501859", "12160290 23 17899721207705329734", "12293681 4 17612317750239846995", "12422481 6 16443337689340533947", "12633046 712 14979674330743659237", "12633257 1 17751063907911477428", "12788726 201 17685788208292445510", "14028597 1 17535449736937646483", "14468879 13 17987805253739617996", "14790565 3 18342176674440416429", "14849402 71 18339366262932605028", "14955137 171 17904761077413807538", "15001296 14 18340488872757700111", "17349148 13 15936702492764753709", "19319366 153 18336252492672799891", "1979834 28 17312827043784594453", "20197701 30 18260544554099879618", "20511986 3 18342450423092923325", "20567600 347 18261681380545993762", "21049683 118 18265877215823304080", "23558518 356 17686617248480950733", "23559900 14 17694502551413134567", "392239 28 18336275647078570889", "4258327 124 17460888538302377892", "4340502 62 18186243931151681569", "469060 322 16951116408807631119", "474 4 18408890641745677252", "5776283 40 18270139937153620726", "59755656 520 18334851766635581820", "6823239 73 16486959696992415219", "7288768 16 18335701710414267452", "9981440 41 18128815434047964090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62168, 10, -2 }, { 1129, 10, -2 }, { 494, 10, -2 }, { 209, 10, -2 }, { 933, 10, -2 }, { 375, 10, -2 }, { 36, 10, -2 }, { -1147, 10, -2 }, { 65, 10, -2 }, { -295, 10, -2 }, { 144, 10, -2 }, { -116, 10, -2 }, { 136, 10, -2 }, { -84, 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 { 1340293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3462, 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 { 2, 67, 74, 84, 89, 27, 72, 63, 25, 54, 76, 44, 26, 90, 31, 19, 75, 95, 48, 91, 39, 66, 69, 81, 7, 29, 21, 40, 80, 94, 82, 65, 50, 37, 70, 11, 77, 30, 4, 42, 60, 73, 88, 13, 14, 53, 17, 20, 85, 86, 35, 3, 24, 12, 92, 64, 51, 87, 9, 83, 59, 58, 46, 71, 56, 22, 79, 49, 96, 36, 55, 93, 18, 57, 47, 8, 61, 6, 52, 78, 10, 41, 45, 43, 68, 34, 38, 23, 15, 1, 16, 5, 32, 33, 28, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "43", "1 1.45", "10 0.14", "11 -0.14", "12 0.12", "14 0.57", "15 0.42", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.2", "21 -0.01", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.19", "32 0.28", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "6 -0.36", "7 -0.48", "8 -0.69", "9 0.3" } }, { 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 { 76, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 9 10 11 12 rings", "6 11 12 16 17 18 19 rings", "6 20 22 23 26 27 28 rings", "6 21 24 25 29 30 31 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }