PC-Compounds ::= { { id { id cid 70694143 }, 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 }, element { o, n, n, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 24, 6, 7, 10, 8, 9, 12, 20, 24, 52, 26, 29, 8, 31, 32, 9, 33, 34, 35, 36, 37, 38, 11, 39, 40, 13, 41, 42, 14, 15, 16, 17, 18, 43, 19, 44, 20, 45, 22, 46, 21, 47, 21, 48, 23, 49, 23, 50, 51, 25, 26, 53, 54, 27, 28, 55, 30, 56, 30, 57, 58 }, order { double, 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, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 34646, 10, -4 }, { -25425, 10, -4 }, { -48463, 10, -4 }, { 43691, 10, -4 }, { 61841, 10, -4 }, { -24527, 10, -4 }, { -35192, 10, -4 }, { -3806, 10, -3 }, { -49078, 10, -4 }, { -12325, 10, -4 }, { -3895, 10, -4 }, { -60289, 10, -4 }, { 9563, 10, -4 }, { -67168, 10, -4 }, { -65202, 10, -4 }, { 20399, 10, -4 }, { 11177, 10, -4 }, { -78962, 10, -4 }, { -76998, 10, -4 }, { 32848, 10, -4 }, { -83878, 10, -4 }, { 23627, 10, -4 }, { 34462, 10, -4 }, { 44024, 10, -4 }, { 57923, 10, -4 }, { 58756, 10, -4 }, { 56375, 10, -4 }, { 5721, 10, -3 }, { 62564, 10, -4 }, { 60358, 10, -4 }, { -17323, 10, -4 }, { -21101, 10, -4 }, { -32035, 10, -4 }, { -35971, 10, -4 }, { -40706, 10, -4 }, { -37045, 10, -4 }, { -55815, 10, -4 }, { -53021, 10, -4 }, { -7038, 10, -4 }, { -13584, 10, -4 }, { -2337, 10, -4 }, { -9161, 10, -4 }, { -6343, 10, -3 }, { -60189, 10, -4 }, { 1849, 10, -3 }, { 2808, 10, -4 }, { -84304, 10, -4 }, { -80845, 10, -4 }, { -93062, 10, -4 }, { 24882, 10, -4 }, { 44104, 10, -4 }, { 52415, 10, -4 }, { 64873, 10, -4 }, { 61127, 10, -4 }, { 53904, 10, -4 }, { 55406, 10, -4 }, { 6505, 10, -3 }, { 61062, 10, -4 } }, y { { 461, 10, -3 }, { -14423, 10, -4 }, { 2415, 10, -4 }, { -16489, 10, -4 }, { 22828, 10, -4 }, { -289, 10, -4 }, { -16025, 10, -4 }, { 4958, 10, -4 }, { -11312, 10, -4 }, { -19459, 10, -4 }, { -23354, 10, -4 }, { 9893, 10, -4 }, { -28774, 10, -4 }, { 12421, 10, -4 }, { 14809, 10, -4 }, { -20123, 10, -4 }, { -42442, 10, -4 }, { 19866, 10, -4 }, { 22254, 10, -4 }, { -25136, 10, -4 }, { 2478, 10, -3 }, { -47456, 10, -4 }, { -38803, 10, -4 }, { -2562, 10, -4 }, { 2976, 10, -4 }, { 17962, 10, -4 }, { 25872, 10, -4 }, { 39667, 10, -4 }, { 36283, 10, -4 }, { 45053, 10, -4 }, { 1116, 10, -4 }, { 583, 10, -3 }, { -10435, 10, -4 }, { -26586, 10, -4 }, { 7, 10, -3 }, { 15718, 10, -4 }, { -12121, 10, -4 }, { -17934, 10, -4 }, { -12268, 10, -4 }, { -28521, 10, -4 }, { -14823, 10, -4 }, { -30899, 10, -4 }, { 8802, 10, -4 }, { 12914, 10, -4 }, { -965, 10, -3 }, { -4928, 10, -3 }, { 21863, 10, -4 }, { 26056, 10, -4 }, { 30575, 10, -4 }, { -58097, 10, -4 }, { -42851, 10, -4 }, { -20934, 10, -4 }, { -1622, 10, -4 }, { -122, 10, -4 }, { 21576, 10, -4 }, { 4621, 10, -3 }, { 39978, 10, -4 }, { 55775, 10, -4 } }, z { { -2881, 10, -4 }, { -649, 10, -4 }, { 639, 10, -4 }, { 2275, 10, -4 }, { -10352, 10, -4 }, { -4511, 10, -4 }, { 10195, 10, -4 }, { -9373, 10, -4 }, { 5817, 10, -4 }, { 3463, 10, -4 }, { -8684, 10, -4 }, { 416, 10, -4 }, { -4574, 10, -4 }, { 12284, 10, -4 }, { -11678, 10, -4 }, { -3053, 10, -4 }, { -2296, 10, -4 }, { 12058, 10, -4 }, { -11905, 10, -4 }, { 749, 10, -4 }, { -37, 10, -4 }, { 1503, 10, -4 }, { 3029, 10, -4 }, { 456, 10, -4 }, { 3169, 10, -4 }, { 1877, 10, -4 }, { 13, 10, -1 }, { 11473, 10, -4 }, { -11453, 10, -4 }, { -955, 10, -4 }, { -12642, 10, -4 }, { 3946, 10, -4 }, { 19108, 10, -4 }, { 13054, 10, -4 }, { -18838, 10, -4 }, { -11267, 10, -4 }, { 14424, 10, -4 }, { -2002, 10, -4 }, { 9865, 10, -4 }, { 9552, 10, -4 }, { -15395, 10, -4 }, { -14681, 10, -4 }, { 21827, 10, -4 }, { -21126, 10, -4 }, { -4934, 10, -4 }, { -3433, 10, -4 }, { 21301, 10, -4 }, { -21323, 10, -4 }, { -213, 10, -4 }, { 3281, 10, -4 }, { 5998, 10, -4 }, { 5059, 10, -4 }, { -397, 10, -3 }, { 13192, 10, -4 }, { 22648, 10, -4 }, { 19949, 10, -4 }, { -21347, 10, -4 }, { -2378, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436B4FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 923247, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45674, 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 { "10533779 1 18341882035183702896", "10673678 19 18413393133023545914", "10675989 125 18411981339172052552", "10835480 77 18409165477077338659", "10864689 126 18340773758165692936", "11135609 127 18339635647302324287", "11374522 174 18261685882162850524", "11386260 185 18055635019141980766", "11505856 67 17910665794131254510", "11578821 258 18197778796614400953", "12522641 68 17987519380954404022", "12888983 3 17824529778702589549", "13165053 182 18190723406454595703", "1361 87 12750950100301665149", "13944108 23 18341897364417016200", "14142895 15 18413103958262094167", "14251764 75 18411982498602309974", "14565420 104 18335699451346242682", "15183329 4 17131825414514820785", "15198563 99 17337587208330295110", "15400415 2 18410292557599034186", "15419008 91 17677328304758342805", "155225 6 18337392737944568572", "16993089 31 12607117491842837685", "17899979 129 18411704266225642338", "19053607 189 18339632464773659192", "19302320 297 18334290955892612376", "19303781 99 9439131884160906848", "19304671 126 17989216958035037180", "20058555 10 18411138047829021521", "20691028 202 18339359798738124156", "21033648 29 17894919520547750499", "21585482 111 18407761451946906348", "21585483 110 18413386561765781177", "21647283 7 18187645838209642840", "21792964 463 17415015564745295203", "23522609 53 17559966424919182769", "23569914 152 17915769543340922404", "23569914 2 16626563765439300872", "24893989 43 11964263738649291192", "2748736 6 18339915026139737664", "3504750 166 11458422437002976075", "3534868 343 17487059959600161578", "3918712 181 18343017839554064672", "397830 11 18260841371697382211", "4169191 19 18412265021978737553", "4258327 124 18060136544953651071", "4760202 70 18272079540522537239", "5047190 36 17823983548835168996", "5219985 13 18339642369047669982", "57591035 28 18194703497134620020", "57634706 306 18261664880004803119", "6036956 94 18342184362432039281", "6058803 2 18198035128161763598", "6898599 12 18202277048447857975", "9849439 229 18337109072682041838" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59159, 10, -2 }, { 2535, 10, -2 }, { 667, 10, -2 }, { 112, 10, -2 }, { 3032, 10, -2 }, { 142, 10, -2 }, { 4, 10, -2 }, { -3638, 10, -2 }, { 127, 10, -2 }, { -136, 10, -1 }, { 6, 10, -2 }, { 65, 10, -2 }, { -73, 10, -2 }, { 43, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1263057, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3254, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 64, 40, 56, 121, 86, 76, 104, 70, 61, 23, 42, 141, 135, 25, 119, 133, 57, 108, 90, 131, 92, 8, 12, 28, 116, 2, 124, 30, 102, 27, 46, 45, 96, 72, 51, 127, 52, 67, 106, 138, 122, 110, 101, 36, 118, 84, 134, 145, 60, 89, 16, 54, 93, 34, 75, 79, 37, 5, 55, 33, 85, 95, 59, 100, 44, 142, 17, 63, 48, 129, 139, 71, 120, 3, 130, 114, 74, 20, 87, 123, 78, 13, 97, 117, 128, 103, 43, 14, 144, 22, 66, 109, 58, 143, 29, 62, 7, 111, 99, 15, 49, 137, 11, 132, 4, 105, 77, 88, 91, 21, 115, 81, 32, 140, 73, 112, 68, 69, 41, 19, 26, 125, 31, 39, 82, 9, 83, 18, 50, 126, 35, 65, 47, 80, 10, 24, 113, 136, 94, 53, 98, 38, 6, 107 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "44", "1 -0.57", "10 0.27", "11 0.14", "12 0.1", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.57", "25 0.2", "26 0.17", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.84", "30 -0.15", "4 -0.55", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.27", "7 0.27", "8 0.37", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 4 donor", "1 5 acceptor", "6 12 14 15 18 19 21 rings", "6 13 16 17 20 22 23 rings", "6 2 3 6 7 8 9 rings", "6 5 26 27 28 29 30 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 5 } } }