| 156422 |
| -OEChem-10052115113D |
|
|
| 76 80 0 0 0 0 0 0 0999 V2000 |
| 8.6159 -0.5029 2.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0847 0.9487 -1.6197 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1154 2.0334 -0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3030 0.7849 0.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9244 0.0668 0.1542 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9934 0.8445 0.3956 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5238 0.1628 -0.2503 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2767 -0.1295 -0.6579 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3539 3.2357 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0262 1.1569 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.6773 0.2797 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4775 2.0766 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0860 1.9212 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2716 -0.0403 2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.8830 -0.8974 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3538 4.2469 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9349 4.0549 1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.8764 2.9084 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0900 2.0854 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6020 2.1216 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7597 0.7612 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0818 -1.3180 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7800 0.6373 -1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4246 -0.5780 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0589 -0.8548 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0887 0.0917 -0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8029 1.5663 -1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2946 0.8214 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7453 -1.9941 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5748 -2.0258 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4598 1.2940 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3947 -1.5246 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7035 -2.0701 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9016 -3.3780 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7311 -3.4096 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3945 -4.0859 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0236 -2.7269 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6805 -2.9991 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5633 -5.5653 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9866 1.4729 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.6751 1.9866 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.3964 1.0739 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.8707 -0.0581 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5566 1.7123 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5410 2.8415 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.1251 0.2520 3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5779 -0.8624 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.2433 -1.7479 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.9225 -1.2372 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0115 5.1024 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6911 3.7541 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3458 4.6359 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9124 4.4369 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9656 3.4215 2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5966 4.9126 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.0058 2.2567 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.3004 2.3912 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.4657 3.8168 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4352 2.9429 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4737 2.9610 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0589 2.3663 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5168 -0.8503 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0730 2.4994 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3693 -1.4596 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8376 -1.5154 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7341 2.0270 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5588 -1.0886 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4519 -1.3492 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6758 -2.3371 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6366 -3.8935 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1136 -3.9504 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7838 -3.4507 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3933 -3.9346 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6465 -6.0666 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3921 -5.9044 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7907 -5.8808 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 14 1 0 0 0 0 |
| 1 15 1 0 0 0 0 |
| 2 20 1 0 0 0 0 |
| 2 23 1 0 0 0 0 |
| 3 28 2 0 0 0 0 |
| 4 10 1 0 0 0 0 |
| 4 11 1 0 0 0 0 |
| 4 13 1 0 0 0 0 |
| 5 6 1 0 0 0 0 |
| 5 21 1 0 0 0 0 |
| 5 22 1 0 0 0 0 |
| 6 12 2 0 0 0 0 |
| 7 21 1 0 0 0 0 |
| 7 28 1 0 0 0 0 |
| 7 62 1 0 0 0 0 |
| 8 26 1 0 0 0 0 |
| 8 28 1 0 0 0 0 |
| 8 67 1 0 0 0 0 |
| 9 12 1 0 0 0 0 |
| 9 16 1 0 0 0 0 |
| 9 17 1 0 0 0 0 |
| 9 18 1 0 0 0 0 |
| 10 14 1 0 0 0 0 |
| 10 40 1 0 0 0 0 |
| 10 41 1 0 0 0 0 |
| 11 15 1 0 0 0 0 |
| 11 42 1 0 0 0 0 |
| 11 43 1 0 0 0 0 |
| 12 19 1 0 0 0 0 |
| 13 20 1 0 0 0 0 |
| 13 44 1 0 0 0 0 |
| 13 45 1 0 0 0 0 |
| 14 46 1 0 0 0 0 |
| 14 47 1 0 0 0 0 |
| 15 48 1 0 0 0 0 |
| 15 49 1 0 0 0 0 |
| 16 50 1 0 0 0 0 |
| 16 51 1 0 0 0 0 |
| 16 52 1 0 0 0 0 |
| 17 53 1 0 0 0 0 |
| 17 54 1 0 0 0 0 |
| 17 55 1 0 0 0 0 |
| 18 56 1 0 0 0 0 |
| 18 57 1 0 0 0 0 |
| 18 58 1 0 0 0 0 |
| 19 21 2 0 0 0 0 |
| 19 59 1 0 0 0 0 |
| 20 60 1 0 0 0 0 |
| 20 61 1 0 0 0 0 |
| 22 29 2 0 0 0 0 |
| 22 30 1 0 0 0 0 |
| 23 24 1 0 0 0 0 |
| 23 27 2 0 0 0 0 |
| 24 25 1 0 0 0 0 |
| 24 32 2 0 0 0 0 |
| 25 26 1 0 0 0 0 |
| 25 33 2 0 0 0 0 |
| 26 31 2 0 0 0 0 |
| 27 31 1 0 0 0 0 |
| 27 63 1 0 0 0 0 |
| 29 34 1 0 0 0 0 |
| 29 64 1 0 0 0 0 |
| 30 35 2 0 0 0 0 |
| 30 65 1 0 0 0 0 |
| 31 66 1 0 0 0 0 |
| 32 37 1 0 0 0 0 |
| 32 68 1 0 0 0 0 |
| 33 38 1 0 0 0 0 |
| 33 69 1 0 0 0 0 |
| 34 36 2 0 0 0 0 |
| 34 70 1 0 0 0 0 |
| 35 36 1 0 0 0 0 |
| 35 71 1 0 0 0 0 |
| 36 39 1 0 0 0 0 |
| 37 38 2 0 0 0 0 |
| 37 72 1 0 0 0 0 |
| 38 73 1 0 0 0 0 |
| 39 74 1 0 0 0 0 |
| 39 75 1 0 0 0 0 |
| 39 76 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 156422 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1.2 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 2 |
| 42 |
| 41 |
| 30 |
| 10 |
| 40 |
| 21 |
| 9 |
| 32 |
| 6 |
| 35 |
| 37 |
| 14 |
| 19 |
| 43 |
| 24 |
| 8 |
| 13 |
| 31 |
| 17 |
| 5 |
| 29 |
| 44 |
| 38 |
| 18 |
| 11 |
| 20 |
| 26 |
| 39 |
| 1 |
| 27 |
| 23 |
| 25 |
| 3 |
| 15 |
| 22 |
| 16 |
| 33 |
| 34 |
| 7 |
| 36 |
| 12 |
| 4 |
| 28 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 47 |
| 1 -0.56 |
| 10 0.27 |
| 11 0.27 |
| 12 0.11 |
| 13 0.27 |
| 14 0.28 |
| 15 0.28 |
| 19 -0.15 |
| 2 -0.36 |
| 20 0.28 |
| 21 -0.09 |
| 22 -0.02 |
| 23 0.08 |
| 26 0.12 |
| 27 -0.15 |
| 28 0.69 |
| 29 -0.15 |
| 3 -0.57 |
| 30 -0.15 |
| 31 -0.15 |
| 32 -0.15 |
| 33 -0.15 |
| 34 -0.15 |
| 35 -0.15 |
| 36 -0.14 |
| 37 -0.15 |
| 38 -0.15 |
| 39 0.14 |
| 4 -0.81 |
| 5 0.59 |
| 59 0.15 |
| 6 -0.71 |
| 62 0.37 |
| 63 0.15 |
| 64 0.15 |
| 65 0.15 |
| 66 0.15 |
| 67 0.37 |
| 68 0.15 |
| 69 0.15 |
| 7 -0.49 |
| 70 0.15 |
| 71 0.15 |
| 72 0.15 |
| 73 0.15 |
| 8 -0.55 |
| 9 0.18 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 11.2 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 13 |
| 1 1 acceptor |
| 1 2 acceptor |
| 1 3 acceptor |
| 1 4 cation |
| 1 6 acceptor |
| 1 7 donor |
| 1 8 donor |
| 4 9 16 17 18 hydrophobe |
| 5 5 6 12 19 21 rings |
| 6 1 4 10 11 14 15 rings |
| 6 22 29 30 34 35 36 rings |
| 6 23 24 25 26 27 31 rings |
| 6 24 25 32 33 37 38 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 39 |
|
|
| > <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> |
| 7 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 0002630600000002 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 135.9886 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 66.049 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 11135926 11 18334290942311365631 |
| 12107183 9 18119250567518330707 |
| 12373685 5 18334850602578313415 |
| 13782708 43 16515674555633003446 |
| 13947934 56 18335701625147742623 |
| 14294032 229 18271527602226770622 |
| 15064981 113 11675149419668035715 |
| 15250474 111 18407478864911256559 |
| 15400415 2 18194973946392476933 |
| 1577012 14 18113908182279236316 |
| 20511986 3 18336828589779550909 |
| 21130935 74 18410011057617313350 |
| 21792965 169 10087629400512077585 |
| 21814621 53 17560253444202826246 |
| 23522609 53 17823726176782432876 |
| 24771293 8 18333732429813489508 |
| 3504750 166 18187077352006882309 |
| 4073 2 18187660119033852129 |
| 4093350 32 17774440470047275750 |
| 4403749 210 18131344220054762871 |
| 4616759 239 18131070420411379449 |
| 4625314 4 18341050710341082030 |
| 4874694 18 18340764854354850335 |
| 5104073 3 18335706009491778227 |
| 5265222 85 18341334371877879993 |
| 68570916 9 18334577966712830884 |
| 99344 41 18408324371734731942 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 760.09 |
| 28.36 |
| 5.68 |
| 1.6 |
| 30.29 |
| 3.48 |
| -0.55 |
| -7.36 |
| -11.86 |
| -17.92 |
| -0.6 |
| 2.42 |
| -0.49 |
| -3.02 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1639.247 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 417.8 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
