PC-Compounds ::= { { id { id cid 67522990 }, 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 }, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 10, 15, 5, 8, 10, 11, 15, 39, 6, 28, 29, 7, 30, 31, 14, 32, 33, 9, 34, 12, 13, 11, 12, 35, 16, 17, 36, 37, 38, 18, 20, 40, 21, 41, 19, 22, 24, 25, 23, 42, 23, 43, 26, 44, 45, 27, 46, 47, 48, 49, 27, 50, 51 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 1683, 10, -4 }, { 2004, 10, -3 }, { -18672, 10, -4 }, { 16208, 10, -4 }, { -26793, 10, -4 }, { -32187, 10, -4 }, { -40485, 10, -4 }, { -25335, 10, -4 }, { -18829, 10, -4 }, { -4696, 10, -4 }, { 2572, 10, -4 }, { -4328, 10, -4 }, { -26672, 10, -4 }, { -45219, 10, -4 }, { 24168, 10, -4 }, { -30169, 10, -4 }, { -30586, 10, -4 }, { 38833, 10, -4 }, { 46825, 10, -4 }, { -3758, 10, -3 }, { -37997, 10, -4 }, { 44581, 10, -4 }, { -41495, 10, -4 }, { 60566, 10, -4 }, { 40932, 10, -4 }, { 58322, 10, -4 }, { 66315, 10, -4 }, { -35027, 10, -4 }, { -20755, 10, -4 }, { -38323, 10, -4 }, { -23778, 10, -4 }, { -34504, 10, -4 }, { -49169, 10, -4 }, { -36182, 10, -4 }, { 405, 10, -4 }, { -5147, 10, -3 }, { -5114, 10, -3 }, { -36731, 10, -4 }, { 20596, 10, -4 }, { -27189, 10, -4 }, { -27935, 10, -4 }, { -40303, 10, -4 }, { -41045, 10, -4 }, { 38494, 10, -4 }, { -47265, 10, -4 }, { 6694, 10, -3 }, { 48088, 10, -4 }, { 32214, 10, -4 }, { 38009, 10, -4 }, { 628, 10, -2 }, { 77014, 10, -4 } }, y { { -2686, 10, -3 }, { 13443, 10, -4 }, { -15701, 10, -4 }, { -3817, 10, -4 }, { -27664, 10, -4 }, { -33242, 10, -4 }, { -45948, 10, -4 }, { -3764, 10, -4 }, { 7845, 10, -4 }, { -16516, 10, -4 }, { -3586, 10, -4 }, { 7698, 10, -4 }, { 20117, 10, -4 }, { -51611, 10, -4 }, { 476, 10, -3 }, { 23725, 10, -4 }, { 28106, 10, -4 }, { 2852, 10, -4 }, { -358, 10, -4 }, { 35323, 10, -4 }, { 39703, 10, -4 }, { 4321, 10, -4 }, { 43311, 10, -4 }, { -2098, 10, -4 }, { -199, 10, -3 }, { 2581, 10, -4 }, { -629, 10, -4 }, { -25239, 10, -4 }, { -35337, 10, -4 }, { -2568, 10, -3 }, { -35383, 10, -4 }, { -53522, 10, -4 }, { -43758, 10, -4 }, { -4314, 10, -4 }, { 174, 10, -2 }, { -44382, 10, -4 }, { -6067, 10, -3 }, { -5421, 10, -3 }, { -11961, 10, -4 }, { 17606, 10, -4 }, { 25431, 10, -4 }, { 38134, 10, -4 }, { 45925, 10, -4 }, { 6864, 10, -4 }, { 52341, 10, -4 }, { -4586, 10, -4 }, { -6495, 10, -4 }, { -8613, 10, -4 }, { 7734, 10, -4 }, { 3735, 10, -4 }, { -1978, 10, -4 } }, z { { -9639, 10, -4 }, { 927, 10, -3 }, { -7281, 10, -4 }, { -5846, 10, -4 }, { -9233, 10, -4 }, { 3897, 10, -4 }, { 1921, 10, -4 }, { -5045, 10, -4 }, { -3141, 10, -4 }, { -7692, 10, -4 }, { -5544, 10, -4 }, { -3423, 10, -4 }, { -739, 10, -4 }, { 15218, 10, -4 }, { 1621, 10, -4 }, { 12273, 10, -4 }, { -11482, 10, -4 }, { 15, 10, -3 }, { 11121, 10, -4 }, { 14543, 10, -4 }, { -9213, 10, -4 }, { -12474, 10, -4 }, { 3799, 10, -4 }, { 9469, 10, -4 }, { 24751, 10, -4 }, { -14127, 10, -4 }, { -3156, 10, -4 }, { -16071, 10, -4 }, { -14219, 10, -4 }, { 8948, 10, -4 }, { 10618, 10, -4 }, { -3276, 10, -4 }, { -4397, 10, -4 }, { -4927, 10, -4 }, { -2353, 10, -4 }, { 20556, 10, -4 }, { 13583, 10, -4 }, { 21623, 10, -4 }, { -10075, 10, -4 }, { 20753, 10, -4 }, { -21682, 10, -4 }, { 24674, 10, -4 }, { -17577, 10, -4 }, { -21113, 10, -4 }, { 5565, 10, -4 }, { 17913, 10, -4 }, { 3172, 10, -3 }, { 24493, 10, -4 }, { 28841, 10, -4 }, { -23954, 10, -4 }, { -4443, 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 "040651AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 804868, 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 { 35522, 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 { "10074138 170 18337939148189475451", "102385 1 18267868294048825751", "10411042 1 18122628524810406479", "105312 117 18269554953295654132", "11056379 131 18410015467731380350", "11545043 162 18131629002762530290", "11763715 3 17973179588262705253", "11991303 11 18261106336412949573", "12107183 9 18047741608407839346", "12390115 104 18200880552410230429", "12616971 3 17531245012169439240", "12788726 201 18190178064917839410", "13009979 54 18189620629707187935", "13140716 1 18195810885088824391", "13540713 4 17987816119928256486", "13955234 65 17330001197026812057", "14400156 188 17683529803057417627", "14713325 29 18412548721189175935", "14955137 171 17906459079981364887", "15042514 8 18338800143109027879", "15230672 131 18194127318329414406", "15439362 3 17910113512785866662", "15878777 1 12618147517287653951", "15927050 60 18268711606618909559", "17844677 252 18342455993686130680", "17980427 26 17690830169601849109", "19301679 30 18337120058724010675", "21033648 29 18196378009097278061", "21120745 212 18191601941360844189", "21796203 349 17469075566196862195", "22182313 1 17703524228691595958", "23845131 108 18195251019032834521", "283562 15 18336824303059583879", "3418910 222 18046066223349851652", "4058900 60 17837782131689529977", "4408954 87 17628954204294478555", "4409770 3 18334850633286650015", "504843 32 18261388881021405885", "508706 21 18343303651961460102", "5104073 3 18339630201705507528", "5385378 56 17983018842831313808", "57634706 229 18057622978777004041", "59755656 520 18268707217109208741", "6677587 24 15873298991925014109", "6697151 62 17834095826343720103", "7288768 16 18127700327178191425", "77188 2 17905611352315386007", "79837 15 18339359661166990187", "9896288 288 18410291415296638914" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53395, 10, -2 }, { 1362, 10, -2 }, { 616, 10, -2 }, { 155, 10, -2 }, { 2238, 10, -2 }, { 398, 10, -2 }, { -63, 10, -2 }, { -6, 10, -1 }, { -201, 10, -2 }, { -191, 10, -1 }, { -149, 10, -2 }, { 87, 10, -2 }, { -5, 10, -2 }, { 47, 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 { 1143994, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2945, 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, 46, 73, 56, 45, 49, 17, 30, 42, 57, 81, 84, 60, 47, 40, 50, 83, 62, 39, 55, 72, 71, 3, 59, 28, 48, 43, 64, 69, 70, 34, 23, 22, 77, 41, 9, 8, 76, 80, 25, 82, 68, 79, 7, 63, 18, 66, 13, 58, 33, 51, 38, 52, 32, 16, 12, 27, 67, 20, 15, 74, 53, 31, 10, 36, 54, 78, 21, 11, 61, 65, 35, 14, 19, 26, 37, 75, 2, 4, 6, 44, 24, 85, 29, 5 } } } } }, 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 -0.57", "10 0.62", "11 0.12", "12 -0.15", "13 0.03", "15 0.54", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 -0.15", "27 -0.15", "3 -0.47", "34 0.15", "35 0.15", "39 0.37", "4 -0.54", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.3", "50 0.15", "51 0.15", "8 -0.04", "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 { 7, 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 { "7", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 4 donor", "6 13 16 17 20 21 23 rings", "6 18 19 22 24 26 27 rings", "6 3 8 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 2 } } }