| 24779724 |
| -OEChem-10052115113D |
|
|
| 39 43 0 0 0 0 0 0 0999 V2000 |
| -0.6283 1.1115 0.3182 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2757 -0.9047 0.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3323 -0.0550 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.1059 1.8599 -0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0724 -2.7418 0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7782 -1.6611 0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9153 0.7942 -0.2335 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5014 0.2765 0.7633 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4849 -0.6531 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7215 0.1703 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3023 -2.2783 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0427 -0.5724 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6641 -2.1376 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5613 -2.8964 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5584 0.6245 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3872 0.8613 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7824 1.5404 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1741 0.4662 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1700 0.8211 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0639 -0.2350 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9870 0.7060 1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3674 0.5109 1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3701 0.5802 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.6705 3.1878 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7381 0.3849 -1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2494 0.2397 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6436 -2.5837 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6260 -3.9764 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0164 2.2973 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7078 0.9419 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4753 -1.2299 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3998 0.7330 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.8132 0.3917 2.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9405 0.6975 -2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8686 3.9229 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2135 3.3568 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3471 3.2499 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.3804 0.3478 -2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.3115 0.0844 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 12 1 0 0 0 0 |
| 1 16 1 0 0 0 0 |
| 2 3 1 0 0 0 0 |
| 2 11 1 0 0 0 0 |
| 2 12 1 0 0 0 0 |
| 3 9 2 0 0 0 0 |
| 4 7 1 0 0 0 0 |
| 4 17 1 0 0 0 0 |
| 4 24 1 0 0 0 0 |
| 5 6 1 0 0 0 0 |
| 5 11 2 0 0 0 0 |
| 6 12 2 0 0 0 0 |
| 7 20 2 0 0 0 0 |
| 8 18 1 0 0 0 0 |
| 8 26 2 0 0 0 0 |
| 9 10 1 0 0 0 0 |
| 9 13 1 0 0 0 0 |
| 10 17 2 0 0 0 0 |
| 10 20 1 0 0 0 0 |
| 11 14 1 0 0 0 0 |
| 13 14 2 0 0 0 0 |
| 13 27 1 0 0 0 0 |
| 14 28 1 0 0 0 0 |
| 15 18 2 0 0 0 0 |
| 15 19 1 0 0 0 0 |
| 15 23 1 0 0 0 0 |
| 16 19 2 0 0 0 0 |
| 16 21 1 0 0 0 0 |
| 17 29 1 0 0 0 0 |
| 18 22 1 0 0 0 0 |
| 19 30 1 0 0 0 0 |
| 20 31 1 0 0 0 0 |
| 21 22 2 0 0 0 0 |
| 21 32 1 0 0 0 0 |
| 22 33 1 0 0 0 0 |
| 23 25 2 0 0 0 0 |
| 23 34 1 0 0 0 0 |
| 24 35 1 0 0 0 0 |
| 24 36 1 0 0 0 0 |
| 24 37 1 0 0 0 0 |
| 25 26 1 0 0 0 0 |
| 25 38 1 0 0 0 0 |
| 26 39 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 24779724 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.6 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 90 |
| 133 |
| 175 |
| 95 |
| 46 |
| 186 |
| 142 |
| 88 |
| 151 |
| 134 |
| 184 |
| 173 |
| 150 |
| 180 |
| 114 |
| 172 |
| 174 |
| 71 |
| 63 |
| 179 |
| 139 |
| 148 |
| 57 |
| 141 |
| 185 |
| 72 |
| 189 |
| 96 |
| 94 |
| 97 |
| 163 |
| 58 |
| 48 |
| 40 |
| 124 |
| 154 |
| 147 |
| 177 |
| 77 |
| 170 |
| 152 |
| 190 |
| 178 |
| 166 |
| 91 |
| 164 |
| 149 |
| 53 |
| 171 |
| 24 |
| 56 |
| 136 |
| 157 |
| 153 |
| 125 |
| 23 |
| 135 |
| 111 |
| 183 |
| 176 |
| 67 |
| 131 |
| 169 |
| 7 |
| 117 |
| 68 |
| 155 |
| 70 |
| 55 |
| 61 |
| 8 |
| 181 |
| 54 |
| 168 |
| 110 |
| 182 |
| 47 |
| 188 |
| 144 |
| 126 |
| 64 |
| 112 |
| 62 |
| 137 |
| 74 |
| 80 |
| 187 |
| 99 |
| 115 |
| 167 |
| 146 |
| 13 |
| 145 |
| 143 |
| 132 |
| 130 |
| 92 |
| 165 |
| 39 |
| 116 |
| 113 |
| 52 |
| 51 |
| 69 |
| 156 |
| 89 |
| 84 |
| 98 |
| 93 |
| 158 |
| 26 |
| 73 |
| 79 |
| 14 |
| 123 |
| 81 |
| 140 |
| 82 |
| 161 |
| 122 |
| 25 |
| 60 |
| 59 |
| 83 |
| 138 |
| 108 |
| 78 |
| 20 |
| 128 |
| 36 |
| 109 |
| 19 |
| 33 |
| 159 |
| 30 |
| 50 |
| 86 |
| 49 |
| 85 |
| 107 |
| 35 |
| 21 |
| 87 |
| 160 |
| 10 |
| 22 |
| 162 |
| 42 |
| 41 |
| 32 |
| 43 |
| 34 |
| 29 |
| 118 |
| 120 |
| 3 |
| 45 |
| 9 |
| 75 |
| 76 |
| 4 |
| 106 |
| 2 |
| 127 |
| 129 |
| 66 |
| 44 |
| 31 |
| 121 |
| 119 |
| 5 |
| 65 |
| 6 |
| 15 |
| 100 |
| 12 |
| 27 |
| 16 |
| 101 |
| 28 |
| 11 |
| 102 |
| 103 |
| 105 |
| 104 |
| 18 |
| 37 |
| 17 |
| 38 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 35 |
| 1 -0.16 |
| 10 -0.09 |
| 11 0.14 |
| 12 0.24 |
| 13 -0.14 |
| 14 -0.11 |
| 16 0.1 |
| 17 -0.3 |
| 18 0.31 |
| 19 -0.15 |
| 2 0.51 |
| 20 0.14 |
| 21 -0.15 |
| 22 -0.15 |
| 23 -0.15 |
| 24 0.26 |
| 25 -0.15 |
| 26 0.16 |
| 27 0.15 |
| 28 0.15 |
| 29 0.15 |
| 3 -0.65 |
| 30 0.15 |
| 31 0.15 |
| 32 0.15 |
| 33 0.15 |
| 34 0.15 |
| 38 0.15 |
| 39 0.15 |
| 4 0.31 |
| 5 -0.34 |
| 6 -0.34 |
| 7 -0.71 |
| 8 -0.62 |
| 9 0.52 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 3 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 10 |
| 1 3 acceptor |
| 1 7 acceptor |
| 1 8 acceptor |
| 3 2 5 11 cation |
| 3 2 6 12 cation |
| 5 2 5 6 11 12 rings |
| 5 4 7 10 17 20 rings |
| 6 15 16 18 19 21 22 rings |
| 6 2 3 9 11 13 14 rings |
| 6 8 15 18 23 25 26 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 26 |
|
|
| > <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> |
| 017A1BCC00000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 60.1091 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 53.395 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10 15 17748826345650257268 |
| 10299344 5 17346599664460422701 |
| 10411042 1 17906171747202278662 |
| 10595046 47 18200876171680296945 |
| 10835480 77 18188203200964889429 |
| 11101153 10 18341334405330802601 |
| 11135609 187 18413102870786490401 |
| 11273773 42 17988933296366065248 |
| 12107183 9 10953460713170124005 |
| 12144603 126 17988927756997352921 |
| 12236239 1 17846217709841547753 |
| 12592606 108 8574709092388066545 |
| 12730499 353 18408606942265959930 |
| 12838862 33 18339067286028168432 |
| 12925494 130 17910952762787874728 |
| 13631057 29 18200306758197377295 |
| 13673619 4 13039184814507573155 |
| 14767858 380 18060418019022961241 |
| 14840074 17 18130783448008184005 |
| 14856354 85 16558746841461762133 |
| 14931854 50 18060145336425086864 |
| 15183329 4 16200436874872207812 |
| 15575132 122 18059573530312203381 |
| 15685185 35 18125438859477960396 |
| 18335252 98 18409733984950880883 |
| 19319366 153 18341605997614171510 |
| 19489759 90 16008754593787072329 |
| 20157964 124 18409166593694839622 |
| 20511986 3 16081076070462692931 |
| 20567600 254 18113900459706082266 |
| 21033648 29 17313391080654930975 |
| 21049683 118 18190440831749790866 |
| 21049683 271 18343580781254927449 |
| 21150785 3 18060415833243147861 |
| 21236236 1 18339926033946193283 |
| 21315759 40 17275107185229512546 |
| 21521721 280 18411421708948867107 |
| 22224240 67 18261110793998327547 |
| 2297311 6 14908179746899074401 |
| 23081809 10 17703228416961030923 |
| 23522609 53 17488764297513064905 |
| 23559900 14 18410007780415102009 |
| 23845131 108 18260548970060275882 |
| 2838139 119 18411983542464096184 |
| 312425 54 13334742375012830508 |
| 335352 9 18412550891244880710 |
| 34797466 226 18130793330110636671 |
| 4325135 7 18201998811406268653 |
| 5207 217 18411136948258975099 |
| 5265222 85 14692277508485229204 |
| 5283384 27 18113612408765410356 |
| 6327066 14 18337673148265184268 |
| 8863177 126 12031487926494174653 |
| 9961470 85 17910951675881859800 |
| 999808 66 11527951179460142333 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 504.05 |
| 20.24 |
| 2.55 |
| 1.18 |
| 1.21 |
| 0.86 |
| 0.05 |
| -11.57 |
| -4.1 |
| -5.72 |
| -0.05 |
| 2.64 |
| -0.28 |
| -0.07 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1119.378 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 270.9 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
