| 156414 |
| -OEChem-10052115113D |
|
|
| 59 62 0 0 0 0 0 0 0999 V2000 |
| -6.7544 -1.2959 -3.3027 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.4732 0.8311 -2.1579 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.1082 0.3747 -2.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5473 -0.6562 1.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7345 3.1747 0.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8730 -0.6008 -0.6363 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0565 1.6935 1.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7459 0.0607 0.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4035 -3.2984 1.2132 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5509 -2.2737 0.8316 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6017 -1.3142 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7541 0.5495 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.9395 -1.4991 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6798 -0.6129 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.0954 1.2703 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.2527 -0.7299 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3533 -1.3466 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1901 -0.7169 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4430 0.4390 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5589 -0.9145 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5602 -1.9650 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8151 -2.0893 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9329 0.3440 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9298 -1.0791 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9438 0.2529 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7392 -3.3249 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4549 2.9450 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2238 -0.5245 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8542 1.2217 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4142 -0.3333 -1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0445 1.4131 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4572 4.0487 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.3246 0.6356 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0765 5.3205 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1181 -1.4310 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7737 -2.3287 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0080 1.2649 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4485 0.2164 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.6793 -1.9232 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.0763 -2.3272 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4700 0.4188 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1611 -0.5401 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.3970 1.7012 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.0245 2.0902 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.0342 -1.3826 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.5933 -0.3677 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8557 -1.3988 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5231 -2.3674 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1526 -2.8638 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5501 1.2115 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0646 1.6736 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5411 0.8143 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2071 -4.3017 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5144 -1.2727 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6493 1.8341 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7535 2.1671 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5018 3.8083 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8141 6.1154 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0439 5.6059 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 30 1 0 0 0 0 |
| 2 33 1 0 0 0 0 |
| 3 15 1 0 0 0 0 |
| 3 16 1 0 0 0 0 |
| 4 17 1 0 0 0 0 |
| 4 18 1 0 0 0 0 |
| 5 27 2 0 0 0 0 |
| 6 11 1 0 0 0 0 |
| 6 12 1 0 0 0 0 |
| 6 13 1 0 0 0 0 |
| 7 19 1 0 0 0 0 |
| 7 27 1 0 0 0 0 |
| 7 51 1 0 0 0 0 |
| 8 24 1 0 0 0 0 |
| 8 25 1 0 0 0 0 |
| 8 52 1 0 0 0 0 |
| 9 22 1 0 0 0 0 |
| 9 26 2 0 0 0 0 |
| 10 24 2 0 0 0 0 |
| 10 26 1 0 0 0 0 |
| 11 14 1 0 0 0 0 |
| 11 35 1 0 0 0 0 |
| 11 36 1 0 0 0 0 |
| 12 15 1 0 0 0 0 |
| 12 37 1 0 0 0 0 |
| 12 38 1 0 0 0 0 |
| 13 16 1 0 0 0 0 |
| 13 39 1 0 0 0 0 |
| 13 40 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 43 1 0 0 0 0 |
| 15 44 1 0 0 0 0 |
| 16 45 1 0 0 0 0 |
| 16 46 1 0 0 0 0 |
| 17 47 1 0 0 0 0 |
| 17 48 1 0 0 0 0 |
| 18 19 2 0 0 0 0 |
| 18 21 1 0 0 0 0 |
| 19 23 1 0 0 0 0 |
| 20 22 1 0 0 0 0 |
| 20 23 2 0 0 0 0 |
| 20 24 1 0 0 0 0 |
| 21 22 2 0 0 0 0 |
| 21 49 1 0 0 0 0 |
| 23 50 1 0 0 0 0 |
| 25 28 2 0 0 0 0 |
| 25 29 1 0 0 0 0 |
| 26 53 1 0 0 0 0 |
| 27 32 1 0 0 0 0 |
| 28 30 1 0 0 0 0 |
| 28 54 1 0 0 0 0 |
| 29 31 2 0 0 0 0 |
| 29 55 1 0 0 0 0 |
| 30 33 2 0 0 0 0 |
| 31 33 1 0 0 0 0 |
| 31 56 1 0 0 0 0 |
| 32 34 2 0 0 0 0 |
| 32 57 1 0 0 0 0 |
| 34 58 1 0 0 0 0 |
| 34 59 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 156414 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1.2 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 2 |
| 20 |
| 52 |
| 50 |
| 8 |
| 16 |
| 38 |
| 40 |
| 35 |
| 23 |
| 31 |
| 25 |
| 43 |
| 32 |
| 19 |
| 49 |
| 17 |
| 44 |
| 46 |
| 10 |
| 27 |
| 45 |
| 22 |
| 21 |
| 39 |
| 41 |
| 29 |
| 1 |
| 12 |
| 37 |
| 14 |
| 18 |
| 42 |
| 9 |
| 3 |
| 51 |
| 48 |
| 36 |
| 28 |
| 6 |
| 47 |
| 15 |
| 11 |
| 26 |
| 13 |
| 34 |
| 5 |
| 24 |
| 4 |
| 30 |
| 7 |
| 33 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 43 |
| 1 -0.18 |
| 10 -0.62 |
| 11 0.27 |
| 12 0.27 |
| 13 0.27 |
| 15 0.28 |
| 16 0.28 |
| 17 0.28 |
| 18 0.08 |
| 19 0.12 |
| 2 -0.19 |
| 21 -0.15 |
| 22 0.31 |
| 23 -0.15 |
| 24 0.41 |
| 25 0.1 |
| 26 0.47 |
| 27 0.62 |
| 28 -0.15 |
| 29 -0.15 |
| 3 -0.56 |
| 30 0.18 |
| 31 -0.15 |
| 32 -0.14 |
| 33 0.19 |
| 34 -0.3 |
| 4 -0.36 |
| 49 0.15 |
| 5 -0.57 |
| 50 0.15 |
| 51 0.37 |
| 52 0.4 |
| 53 0.15 |
| 54 0.15 |
| 55 0.15 |
| 56 0.15 |
| 57 0.15 |
| 58 0.15 |
| 59 0.15 |
| 6 -0.81 |
| 7 -0.55 |
| 8 -0.6 |
| 9 -0.62 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 11.2 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 13 |
| 1 3 acceptor |
| 1 34 hydrophobe |
| 1 4 acceptor |
| 1 5 acceptor |
| 1 6 cation |
| 1 7 donor |
| 1 8 donor |
| 3 8 10 24 cation |
| 3 9 10 26 cation |
| 6 18 19 20 21 22 23 rings |
| 6 25 28 29 30 31 33 rings |
| 6 3 6 12 13 15 16 rings |
| 6 9 10 20 22 24 26 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 34 |
|
|
| > <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> |
| 6 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 000262FE00000002 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 108.6302 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 66.143 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10483366 6 18410015420666029720 |
| 10816530 90 18187640341074146368 |
| 11135609 99 15123499346016701556 |
| 11297750 10 17537744439353549906 |
| 11456790 92 12179850502756382822 |
| 12788726 201 18335144133918491586 |
| 13383668 90 17561081380832721277 |
| 13540713 4 18120371214447705299 |
| 13690498 29 18191593162295502963 |
| 13911987 19 18334295336042108979 |
| 14068700 675 17489587848496261504 |
| 15198563 99 18340495444016075484 |
| 15510800 12 14692575454661202206 |
| 1577012 14 17095239237820320930 |
| 16992727 255 18113624469254896148 |
| 16994733 274 15574711409033157092 |
| 2026 5 15051730876624515869 |
| 20642791 239 18261396675896425400 |
| 21756936 100 15357699708306399371 |
| 21814621 53 15358262567564042761 |
| 21987483 16 10518542321914461175 |
| 22224240 67 10809351026931459401 |
| 23389318 12 15913329122548460842 |
| 23559900 14 18269557298632387912 |
| 23576562 1 18268141136187477687 |
| 4353968 344 18198914618000458622 |
| 4561138 5 17603861175584421048 |
| 4616759 239 11530487701578364421 |
| 5104073 3 9150635503019179599 |
| 563151 248 10375861949537543180 |
| 57527452 28 16128654145898468695 |
| 5776283 40 18260545632680418689 |
| 9689198 14 15864072048525510230 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 651.79 |
| 25.82 |
| 4.16 |
| 2.26 |
| 30.2 |
| 5.73 |
| -1.63 |
| -2.9 |
| -28.64 |
| 0.36 |
| 2.41 |
| -1.72 |
| -0.67 |
| 0.22 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1387.264 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 362.8 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
