| 44340902 |
| -OEChem-10052115143D |
|
|
| 72 78 0 1 0 0 0 0 0999 V2000 |
| -4.0316 -1.0511 0.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6087 1.0899 -2.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0154 1.9133 -1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.1906 0.1500 -0.9473 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7278 -1.7738 2.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4592 -2.5433 0.4489 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1740 2.0332 0.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1151 -6.0470 -0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5291 4.6833 0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2433 -2.6593 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9981 0.7983 -2.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7204 -0.7621 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2910 1.9813 0.1696 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1971 -0.3176 0.6282 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5464 -0.5369 0.7572 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1013 -0.1465 -0.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -3.4894 0.1233 -1.5815 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.4715 -0.2663 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9330 0.6252 -1.6751 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -5.8597 -0.3510 -0.9474 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.6910 -1.1040 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3806 -0.5737 0.4933 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -1.4585 -2.1234 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2554 1.1142 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0499 -2.3670 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0029 -0.6645 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1051 1.5421 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2176 0.7086 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7865 2.9770 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2320 -1.6128 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6265 3.1920 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2884 -1.3410 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3794 -3.1726 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6457 0.9441 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3760 -3.7172 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9068 -4.4854 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5507 -4.7556 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6037 4.1250 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1813 4.4809 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.1761 -0.5829 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0401 5.4055 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3312 5.5787 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.4921 -1.3538 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3934 0.8431 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1284 0.6835 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3948 -0.8017 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2397 0.7642 -2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8563 -1.3079 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4260 0.3498 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1707 -2.5843 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2793 -1.3024 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2433 1.9116 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4401 -3.0222 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4309 -3.9534 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8872 1.2382 -3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6866 1.8675 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.4538 0.2826 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6147 -5.3021 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6796 4.0305 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6640 -1.4317 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5505 -1.1404 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2797 -2.4430 2.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6854 6.2735 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7362 6.5879 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.1964 -0.8508 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.9649 -1.4578 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4528 1.3775 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0415 1.4200 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8524 -6.0561 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7068 5.6393 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.1013 -3.1142 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.1269 1.7182 -2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 16 1 0 0 0 0 |
| 1 22 1 0 0 0 0 |
| 2 17 1 0 0 0 0 |
| 2 55 1 0 0 0 0 |
| 3 19 1 0 0 0 0 |
| 3 56 1 0 0 0 0 |
| 4 20 1 0 0 0 0 |
| 4 57 1 0 0 0 0 |
| 5 30 1 0 0 0 0 |
| 5 62 1 0 0 0 0 |
| 6 32 2 0 0 0 0 |
| 7 34 2 0 0 0 0 |
| 8 37 1 0 0 0 0 |
| 8 69 1 0 0 0 0 |
| 9 39 1 0 0 0 0 |
| 9 70 1 0 0 0 0 |
| 10 43 1 0 0 0 0 |
| 10 71 1 0 0 0 0 |
| 11 44 1 0 0 0 0 |
| 11 72 1 0 0 0 0 |
| 12 16 1 0 0 0 0 |
| 12 18 1 0 0 0 0 |
| 12 23 1 0 0 0 0 |
| 13 24 1 0 0 0 0 |
| 13 31 1 0 0 0 0 |
| 13 52 1 0 0 0 0 |
| 14 15 1 0 0 0 0 |
| 14 32 1 0 0 0 0 |
| 14 34 1 0 0 0 0 |
| 15 40 1 0 0 0 0 |
| 15 60 1 0 0 0 0 |
| 16 17 1 0 0 0 0 |
| 16 45 1 0 0 0 0 |
| 17 19 1 0 0 0 0 |
| 17 46 1 0 0 0 0 |
| 18 21 1 0 0 0 0 |
| 18 24 2 0 0 0 0 |
| 19 20 1 0 0 0 0 |
| 19 47 1 0 0 0 0 |
| 20 22 1 0 0 0 0 |
| 20 48 1 0 0 0 0 |
| 21 25 1 0 0 0 0 |
| 21 26 2 0 0 0 0 |
| 22 30 1 0 0 0 0 |
| 22 49 1 0 0 0 0 |
| 23 25 2 0 0 0 0 |
| 23 33 1 0 0 0 0 |
| 24 27 1 0 0 0 0 |
| 25 35 1 0 0 0 0 |
| 26 28 1 0 0 0 0 |
| 26 32 1 0 0 0 0 |
| 27 28 2 0 0 0 0 |
| 27 29 1 0 0 0 0 |
| 28 34 1 0 0 0 0 |
| 29 31 2 0 0 0 0 |
| 29 38 1 0 0 0 0 |
| 30 50 1 0 0 0 0 |
| 30 51 1 0 0 0 0 |
| 31 39 1 0 0 0 0 |
| 33 36 2 0 0 0 0 |
| 33 53 1 0 0 0 0 |
| 35 37 2 0 0 0 0 |
| 35 54 1 0 0 0 0 |
| 36 37 1 0 0 0 0 |
| 36 58 1 0 0 0 0 |
| 38 41 2 0 0 0 0 |
| 38 59 1 0 0 0 0 |
| 39 42 2 0 0 0 0 |
| 40 43 1 0 0 0 0 |
| 40 44 1 0 0 0 0 |
| 40 61 1 0 0 0 0 |
| 41 42 1 0 0 0 0 |
| 41 63 1 0 0 0 0 |
| 42 64 1 0 0 0 0 |
| 43 65 1 0 0 0 0 |
| 43 66 1 0 0 0 0 |
| 44 67 1 0 0 0 0 |
| 44 68 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 44340902 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 2 |
| 23 |
| 20 |
| 14 |
| 12 |
| 17 |
| 22 |
| 25 |
| 4 |
| 16 |
| 10 |
| 19 |
| 9 |
| 15 |
| 21 |
| 24 |
| 8 |
| 18 |
| 7 |
| 5 |
| 13 |
| 11 |
| 3 |
| 1 |
| 6 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 58 |
| 1 -0.56 |
| 10 -0.68 |
| 11 -0.68 |
| 12 -0.04 |
| 13 -0.05 |
| 14 -0.11 |
| 15 -0.64 |
| 16 0.54 |
| 17 0.28 |
| 18 -0.05 |
| 19 0.28 |
| 2 -0.68 |
| 20 0.28 |
| 21 -0.01 |
| 22 0.28 |
| 23 -0.15 |
| 24 -0.05 |
| 26 0.09 |
| 27 -0.01 |
| 28 0.09 |
| 3 -0.68 |
| 30 0.28 |
| 31 -0.15 |
| 32 0.54 |
| 33 -0.15 |
| 34 0.54 |
| 35 -0.15 |
| 36 -0.15 |
| 37 0.08 |
| 38 -0.15 |
| 39 0.08 |
| 4 -0.68 |
| 40 0.27 |
| 41 -0.15 |
| 42 -0.15 |
| 43 0.28 |
| 44 0.28 |
| 5 -0.68 |
| 52 0.27 |
| 53 0.15 |
| 54 0.15 |
| 55 0.4 |
| 56 0.4 |
| 57 0.4 |
| 58 0.15 |
| 59 0.15 |
| 6 -0.57 |
| 60 0.36 |
| 62 0.4 |
| 63 0.15 |
| 64 0.15 |
| 69 0.45 |
| 7 -0.57 |
| 70 0.45 |
| 71 0.4 |
| 72 0.4 |
| 8 -0.53 |
| 9 -0.53 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 7.4 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 28 |
| 1 1 acceptor |
| 1 10 acceptor |
| 1 10 donor |
| 1 11 acceptor |
| 1 11 donor |
| 1 12 cation |
| 1 13 cation |
| 1 13 donor |
| 1 15 donor |
| 1 2 acceptor |
| 1 2 donor |
| 1 3 acceptor |
| 1 3 donor |
| 1 4 acceptor |
| 1 4 donor |
| 1 5 acceptor |
| 1 5 donor |
| 1 6 acceptor |
| 1 7 acceptor |
| 1 8 donor |
| 1 9 donor |
| 5 12 18 21 23 25 rings |
| 5 13 24 27 29 31 rings |
| 5 14 26 28 32 34 rings |
| 6 1 16 17 19 20 22 rings |
| 6 18 21 24 26 27 28 rings |
| 6 23 25 33 35 36 37 rings |
| 6 29 31 38 39 41 42 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 44 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> |
| 5 |
|
|
| > <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> |
| 153 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 02A496A600000002 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 164.4538 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 142.62 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10190108 129 18341057303042139313 |
| 102385 1 17763176247365122211 |
| 10864689 126 18338223899941720741 |
| 1100329 8 18267300013870924723 |
| 12058002 1 17415033323760102659 |
| 12440605 4 17838338484831050273 |
| 12788726 201 18335414617878595778 |
| 13140716 1 17979622765114642200 |
| 13911987 19 18336256869333976623 |
| 140371 6 18342178899032853368 |
| 14040222 275 18271817847336685596 |
| 14725015 67 18270389495985760954 |
| 14790565 3 18411416168209362209 |
| 14955137 171 18336554926984043235 |
| 15198563 99 18340488842366531324 |
| 15320467 1 18411410696906135337 |
| 15324884 4 17679559385460024317 |
| 15439362 3 18123737910589465057 |
| 15950262 2 15720227267364248884 |
| 16087824 20 18339360761037963625 |
| 16628084 112 18268144250171331022 |
| 19311894 1 18341042020899880567 |
| 19319366 153 17894623756368041762 |
| 19611394 137 18115884043033844995 |
| 20775438 99 17551190345505453972 |
| 21792961 116 18260265214123172954 |
| 21792965 169 18263381239415129750 |
| 21796203 349 18048068356449792115 |
| 22311459 1 18411696570341028274 |
| 22440779 20 16664613455422394194 |
| 23559900 14 18270391836547791056 |
| 24771750 20 17902806489368576572 |
| 283562 15 18269834207684355040 |
| 3178227 256 18336836363802225899 |
| 3383291 50 18411973651186705562 |
| 5265222 85 18261396706051133038 |
| 57527358 35 15287582601445277781 |
| 6700243 42 17842034150129598734 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 821.01 |
| 14.87 |
| 7.43 |
| 1.26 |
| 10.28 |
| 3.35 |
| -0.34 |
| -6.34 |
| -3.57 |
| -0.72 |
| 1.31 |
| -0.86 |
| 0.11 |
| 1.16 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1851.338 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 428.9 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
