PC-Compounds ::= { { id { id cid 57300325 }, 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 }, element { f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19 }, aid2 { 20, 17, 8, 9, 27, 7, 14, 17, 35, 36, 7, 10, 21, 22, 12, 11, 23, 24, 13, 14, 17, 25, 26, 15, 16, 13, 28, 29, 30, 18, 31, 19, 32, 20, 33, 20, 34 }, order { single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 74543, 10, -4 }, { -71714, 10, -4 }, { 12136, 10, -4 }, { -2193, 10, -3 }, { -71815, 10, -4 }, { -43637, 10, -4 }, { -28804, 10, -4 }, { 20395, 10, -4 }, { -165, 10, -3 }, { -50599, 10, -4 }, { 34762, 10, -4 }, { -22909, 10, -4 }, { -9067, 10, -4 }, { -8496, 10, -4 }, { 42872, 10, -4 }, { 40093, 10, -4 }, { -65662, 10, -4 }, { 56311, 10, -4 }, { 53531, 10, -4 }, { 6164, 10, -3 }, { -4611, 10, -3 }, { -47533, 10, -4 }, { 17278, 10, -4 }, { 19239, 10, -4 }, { -48361, 10, -4 }, { -46867, 10, -4 }, { 16596, 10, -4 }, { -28782, 10, -4 }, { -4187, 10, -4 }, { -3513, 10, -4 }, { 38837, 10, -4 }, { 33878, 10, -4 }, { 62627, 10, -4 }, { 57684, 10, -4 }, { -66595, 10, -4 }, { -81896, 10, -4 } }, y { { -4052, 10, -4 }, { 488, 10, -3 }, { 2871, 10, -4 }, { 3622, 10, -4 }, { -1778, 10, -3 }, { 7098, 10, -4 }, { 6022, 10, -4 }, { 317, 10, -4 }, { 3975, 10, -4 }, { -6446, 10, -4 }, { -844, 10, -4 }, { 7497, 10, -4 }, { 6439, 10, -4 }, { 2658, 10, -4 }, { 10505, 10, -4 }, { -13274, 10, -4 }, { -5546, 10, -4 }, { 9423, 10, -4 }, { -14357, 10, -4 }, { -3008, 10, -4 }, { 11243, 10, -4 }, { 14326, 10, -4 }, { -8962, 10, -4 }, { 8377, 10, -4 }, { -10592, 10, -4 }, { -13576, 10, -4 }, { 4008, 10, -4 }, { 94, 10, -2 }, { 7549, 10, -4 }, { 746, 10, -4 }, { 20251, 10, -4 }, { -2219, 10, -3 }, { 18256, 10, -4 }, { -24031, 10, -4 }, { -26273, 10, -4 }, { -18681, 10, -4 } }, z { { 5681, 10, -4 }, { -2662, 10, -4 }, { 2872, 10, -4 }, { -1079, 10, -3 }, { 1231, 10, -4 }, { -639, 10, -4 }, { 601, 10, -4 }, { -8731, 10, -4 }, { 2368, 10, -4 }, { 1098, 10, -4 }, { -4908, 10, -4 }, { 13054, 10, -4 }, { 13868, 10, -4 }, { -9606, 10, -4 }, { -4744, 10, -4 }, { -1495, 10, -4 }, { -35, 10, -3 }, { -1169, 10, -4 }, { 2079, 10, -4 }, { 2241, 10, -4 }, { -10501, 10, -4 }, { 6645, 10, -4 }, { -13702, 10, -4 }, { -16093, 10, -4 }, { 11007, 10, -4 }, { -6362, 10, -4 }, { 11914, 10, -4 }, { 21973, 10, -4 }, { 23516, 10, -4 }, { -19051, 10, -4 }, { -7361, 10, -4 }, { -1561, 10, -4 }, { -1035, 10, -4 }, { 4743, 10, -4 }, { 3141, 10, -4 }, { 523, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036A556500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 538049, 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 { 35521, 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 { "106641 1 18201433701727765178", "12091667 2 17312823767420977237", "12236239 1 18202284667455381800", "12596602 18 18131072589084812498", "12730499 353 13614246966915024356", "12916748 109 16702307832453095724", "13073987 5 16916795020086026330", "13288520 33 18408323290130856589", "13533116 47 18273214158432151266", "13540713 4 15070335842049482309", "13668630 136 18410014308380276174", "13885169 127 18335700503976986693", "1420 363 16773800290008858700", "14251764 18 11527946751137681417", "14251764 46 17561083605098090236", "15183329 4 13334733531379398759", "15537594 2 16415476034770045525", "15716309 27 18273495676257983511", "17492 89 17843129095674868942", "17834072 8 14562532881406872908", "18006028 8 17346878953705059121", "18335252 114 10809337880110984435", "19489759 90 16877662344475525261", "200 152 18335421248807148008", "20281389 69 8214142945640405671", "20645477 70 18188208694307123310", "21267235 1 17346606261852007436", "21304253 13 13398628364115121091", "2215653 11 16225768497721510842", "22224240 67 14692851398205182477", "23035841 295 18186802491864947099", "23402539 116 17167860855115079005", "23536379 177 18334858294906958021", "23559900 14 17822576139517659465", "23845131 108 13969513338372310603", "2838139 119 10953735625869946683", "28498 318 12179835092571707032", "29717793 49 17022907847879601102", "3545911 37 15267344007578372820", "4325135 7 18412826888888029526", "4340502 62 18343022185759761550", "4463277 17 16487258768344902113", "5104073 3 15983994617783584470", "5283156 175 18409731747008551865", "5758199 1 13830137196015033327", "59682541 35 16702014313982236690", "59755656 215 15502371206078496474" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3835, 10, -1 }, { 2036, 10, -2 }, { 121, 10, -2 }, { 98, 10, -2 }, { 731, 10, -2 }, { 35, 10, -2 }, { 9, 10, -2 }, { 602, 10, -2 }, { 79, 10, -2 }, { 0, 10, 0 }, { 9, 10, -2 }, { 13, 10, -2 }, { -16, 10, -2 }, { -31, 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 { 809352, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2151, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 152, 45, 86, 139, 62, 126, 84, 132, 83, 112, 74, 98, 137, 46, 97, 40, 150, 108, 128, 140, 100, 151, 23, 149, 9, 50, 156, 136, 116, 2, 94, 145, 131, 69, 153, 148, 110, 158, 119, 29, 72, 66, 54, 7, 68, 76, 157, 122, 107, 58, 78, 6, 129, 113, 102, 142, 79, 41, 147, 80, 160, 53, 32, 5, 20, 11, 35, 143, 61, 42, 93, 59, 31, 30, 118, 121, 64, 71, 16, 115, 13, 44, 101, 109, 63, 90, 123, 77, 111, 91, 135, 51, 159, 114, 8, 141, 105, 21, 47, 134, 24, 127, 104, 144, 39, 92, 67, 52, 96, 27, 3, 14, 70, 15, 82, 146, 117, 4, 154, 55, 18, 26, 49, 12, 133, 34, 130, 88, 95, 33, 125, 75, 56, 17, 138, 124, 89, 155, 19, 22, 60, 28, 48, 10, 57, 43, 65, 73, 38, 103, 37, 81, 85, 36, 87, 25, 120, 106, 99 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.19", "10 0.06", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.16", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.19", "27 0.4", "28 0.15", "29 0.15", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.37", "4 -0.62", "5 -0.8", "6 0.14", "7 0.17", "8 0.51", "9 0.1" } }, { 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 { 6, 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 2 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 5 donor", "6 11 15 16 18 19 20 rings", "6 4 7 9 12 13 14 rings" } } }, count { heavy-atom 20, 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 8 } } }