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Showing structure for #
5283128 -OEChem-09032120583D 56 55 0 1 0 0 0 0 0999 V2000 5.3952 0.7737 -2.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 3.7424 1.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2115 -1.3722 2.4318 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3778 -1.5929 0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9688 -1.6467 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3992 -2.1964 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 -0.2790 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 -0.2066 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5852 -3.6264 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 -0.6664 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 -0.1317 -1.6265 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4739 0.8396 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3215 -0.7205 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5273 1.4912 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9647 -4.2145 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9367 1.6286 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 2.4075 0.5416 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1821 0.3207 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 2.0180 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7330 -1.2640 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 0.6094 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 1.7283 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 1.0347 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 1.3228 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6553 -1.6136 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3030 -2.3666 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7283 -2.1591 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0714 -1.5340 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6538 -0.0805 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0522 -0.3179 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 -0.8897 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2074 0.7856 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8478 -4.2775 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3638 -3.6505 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3074 0.0068 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7675 -1.6584 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -1.1197 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5056 1.0059 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3415 0.2858 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7101 -1.3677 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 1.7407 2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1964 0.4477 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5443 2.4219 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1973 -4.2511 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0180 -5.2333 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7327 -3.6139 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7578 2.4151 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 0.3982 -2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 1.9702 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 0.5332 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1005 0.7007 -3.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5907 1.7802 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 1.1084 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6077 4.0299 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 1.2487 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1231 -1.7343 2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 51 1 0 0 0 0 2 17 1 0 0 0 0 2 54 1 0 0 0 0 3 20 1 0 0 0 0 3 56 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 16 2 0 0 0 0 12 38 1 0 0 0 0 13 20 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283128 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 63 29 59 46 95 143 14 114 6 25 88 98 120 142 37 111 107 136 55 67 57 75 99 45 56 65 106 127 125 84 104 90 109 86 144 61 115 51 34 132 145 112 113 131 17 42 122 147 82 31 97 118 146 24 64 133 116 130 49 83 69 78 128 77 87 110 16 54 36 13 35 124 91 135 92 60 39 137 72 119 3 103 48 121 94 134 26 32 85 74 62 81 89 105 79 2 140 100 50 102 27 101 73 58 41 5 10 21 126 66 117 93 70 19 47 52 53 108 141 8 139 4 44 68 76 129 96 40 20 11 15 43 38 71 22 12 28 138 33 123 30 7 9 23 80 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.68 11 0.42 12 -0.29 13 0.06 14 0.14 16 -0.29 17 0.42 18 -0.29 19 -0.29 2 -0.68 20 0.66 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.65 38 0.15 4 -0.57 43 0.15 48 0.15 49 0.15 50 0.15 51 0.4 52 0.15 53 0.15 54 0.4 55 0.15 56 0.5 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 5 5 6 7 9 12 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00509D3800000001 > <PUBCHEM_MMFF94_ENERGY> 17.7891 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.73 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16845285004598761372 11146346 171 17704083881085911286 11408170 132 8574717906267080104 12643181 29 18413107248249383677 13008946 113 9439142943316922624 13974486 7 18126840728604240095 14359421 15 18115583885783275043 14461889 52 17775284937668429206 14647877 103 10303816492892174339 14918687 75 18186236213924061210 14919807 6 11386358223924534370 15519825 34 18410851058361800530 1768 4 15338824375291821176 19303781 99 18270110344802538455 20609170 45 10810432925584794104 21987483 16 18265332991932710544 22002106 203 17844520201718463383 270888 7 8141544362649913813 5719381 82 18408888464867242651 5874358 3 18187358856847773410 59682541 35 17417806232625529904 636783 213 17894902980998512050 9953998 17 17560800992451399233 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 34.3 3.94 1.62 35.82 2.12 0.13 37.91 -10.47 -13.79 -1.29 4.09 -0.09 -3.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 893.162 > <PUBCHEM_SHAPE_VOLUME> 287.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xae0747e4>
