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Showing structure for CHEM042733: Triazamat MII (CL 900056)
14299898 -OEChem-10101914423D 37 37 0 0 0 0 0 0 0999 V2000 1.9807 -0.9277 -0.0346 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 -2.8690 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 0.8297 0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9034 -1.0467 -0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 -0.7674 -0.1977 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 0.1571 -0.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2826 1.1699 -0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 -2.5619 0.2986 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 2.6037 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.2961 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 3.5296 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 3.4071 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 2.5799 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4451 -0.1311 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -2.1473 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 -3.8236 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 -1.7789 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 0.4882 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5309 -0.0076 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 4.5050 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 3.7022 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 3.0589 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 3.5750 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 4.3844 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 2.8469 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7323 3.5901 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 2.0987 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 2.0134 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0027 -4.4702 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 -4.3317 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6955 -3.6220 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 -1.0663 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 -2.4568 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 -1.2665 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 1.0473 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 1.1411 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2887 0.4981 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 3 37 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14299898 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 50 115 26 151 143 146 150 10 153 53 2 134 126 18 169 145 99 158 31 72 111 23 52 11 132 62 138 165 156 110 164 105 137 30 5 34 22 109 163 95 87 57 129 14 65 80 149 56 147 67 162 68 118 16 84 116 36 74 83 6 122 9 112 70 131 159 35 154 106 28 58 127 160 19 96 113 172 136 98 76 73 17 81 155 90 108 140 79 39 13 173 128 32 59 21 64 77 33 86 25 170 161 94 54 69 133 167 37 51 55 66 152 166 7 171 45 107 93 82 12 43 29 3 144 123 4 92 148 78 124 139 60 120 44 63 91 125 119 102 8 24 48 97 104 135 89 71 101 157 15 130 117 49 27 42 121 46 47 20 40 41 114 168 100 142 75 88 103 38 61 85 141 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.29 10 0.34 14 0.24 15 0.64 16 0.3 17 0.3 18 0.29 19 0.66 2 -0.57 3 -0.65 37 0.5 4 -0.57 5 0.56 6 -0.71 7 -0.57 8 -0.66 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 19 anion 3 6 7 10 cation 4 9 11 12 13 hydrophobe 5 5 6 7 10 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00DA32FA00000001 > <PUBCHEM_MMFF94_ENERGY> 51.135 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.579 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18268971178089735354 10411042 1 18122342651233419958 11357001 24 18335139803858272362 11833330 49 18335135453040544596 12173636 292 18266171734689766076 12553582 1 18122074366427985350 12643181 29 18051419466704114598 12788726 201 18261384559641007627 13052359 8 18335979788040062053 13140716 1 18267312100025005161 136203 1 18410012139062666891 138480 1 16537357688735096486 13955234 65 17257657716685439961 14178342 30 18262785316770936330 14508225 48 18267009738369100861 14787075 74 18128805370607968869 15042514 8 18409172120937993411 1741750 31 18268706122092624952 17539 30 18339630239642950503 17980427 23 17344364482287006627 1813 80 18053683639046798983 20510252 161 18342458149268830256 20600515 1 17914352400462059731 20645477 56 18339923719459675280 21041028 32 18117571840695192251 21202864 24 18340781359634737009 21339142 126 18411421751629982114 21426921 1 18410292532335333758 21524375 3 18045786689085558304 22182937 141 18342460288247361920 22224240 67 18270124492462390593 2255824 54 17188124596843455701 23402539 116 18341323457680016375 23419403 2 17345176995277404689 23557571 272 18343029895473665836 23558518 356 18261397724137931258 23559900 14 18129095620919958538 23598288 3 18115045072347499157 23845131 108 17979649931173244793 2748010 2 18123733507962182157 283562 15 18335697286598316634 3071541 12 17332245290735270516 3091708 16 9058413956607003808 3187 122 18048287210693277824 352729 6 18411420570450373540 4409770 3 18335974329321414247 474 4 17619625778816686601 474229 33 18337111147214581545 5104073 3 18411692168104493482 5486654 2 18339361860312104165 58779409 54 18337378426923218783 633830 44 17554606193152553676 68521 5 18337672022118472326 7164475 11 18335988670422697230 7364860 26 17257932589953959829 81228 2 18336564779496640635 84936 182 17550942590486379848 90316 7 18338803436737053146 9709674 26 18271807874554557750 9981440 41 18049437041862313057 > <PUBCHEM_SHAPE_MULTIPOLES> 357.33 7.33 4.99 0.9 13.89 0.58 -0.09 -0.13 -0.99 -6.94 0.33 -0.34 -0.45 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 709.455 > <PUBCHEM_SHAPE_VOLUME> 217.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042733: Triazamat MII (CL 900056)
