| 11427553 |
| -OEChem-10052115113D |
|
|
| 45 48 0 0 0 0 0 0 0999 V2000 |
| -4.7330 -1.5810 1.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9755 0.0672 -0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3770 2.4156 -0.9136 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5578 -1.2981 -0.8184 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2595 -1.6413 -0.7823 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4107 0.9285 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4261 0.1651 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9151 2.3644 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8738 1.6185 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2604 -0.8590 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8211 -1.0048 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9098 -0.2182 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3753 -1.9289 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0928 -1.2813 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5434 -0.3567 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0088 -2.0673 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5905 0.4506 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6979 -0.5764 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8237 -0.0542 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3323 -1.4252 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2759 -0.4990 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5229 1.7328 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0181 0.6560 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7093 2.4620 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9346 1.9307 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7223 0.5046 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3188 0.9243 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7595 -0.4006 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8773 -0.3042 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4900 2.8271 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5726 2.9518 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.9680 1.6615 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5192 2.0472 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6752 3.3837 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2515 0.5014 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0813 -2.5452 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1290 0.2604 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6767 -2.7921 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6350 -2.3543 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9516 0.4371 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5800 2.1633 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2173 -1.9627 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.9687 0.2420 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6745 3.4556 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.8408 2.5179 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 10 2 0 0 0 0 |
| 2 6 1 0 0 0 0 |
| 2 7 1 0 0 0 0 |
| 2 10 1 0 0 0 0 |
| 3 8 1 0 0 0 0 |
| 3 9 1 0 0 0 0 |
| 3 34 1 0 0 0 0 |
| 4 5 1 0 0 0 0 |
| 4 19 1 0 0 0 0 |
| 4 42 1 0 0 0 0 |
| 5 18 2 0 0 0 0 |
| 6 8 1 0 0 0 0 |
| 6 26 1 0 0 0 0 |
| 6 27 1 0 0 0 0 |
| 7 9 1 0 0 0 0 |
| 7 28 1 0 0 0 0 |
| 7 29 1 0 0 0 0 |
| 8 30 1 0 0 0 0 |
| 8 31 1 0 0 0 0 |
| 9 32 1 0 0 0 0 |
| 9 33 1 0 0 0 0 |
| 10 11 1 0 0 0 0 |
| 11 12 2 0 0 0 0 |
| 11 13 1 0 0 0 0 |
| 12 15 1 0 0 0 0 |
| 12 35 1 0 0 0 0 |
| 13 16 2 0 0 0 0 |
| 13 36 1 0 0 0 0 |
| 14 15 2 0 0 0 0 |
| 14 16 1 0 0 0 0 |
| 14 20 1 0 0 0 0 |
| 15 37 1 0 0 0 0 |
| 16 38 1 0 0 0 0 |
| 17 18 1 0 0 0 0 |
| 17 19 1 0 0 0 0 |
| 17 22 2 0 0 0 0 |
| 18 21 1 0 0 0 0 |
| 19 23 2 0 0 0 0 |
| 20 21 2 0 0 0 0 |
| 20 39 1 0 0 0 0 |
| 21 40 1 0 0 0 0 |
| 22 24 1 0 0 0 0 |
| 22 41 1 0 0 0 0 |
| 23 25 1 0 0 0 0 |
| 23 43 1 0 0 0 0 |
| 24 25 2 0 0 0 0 |
| 24 44 1 0 0 0 0 |
| 25 45 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 11427553 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.8 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 11 |
| 9 |
| 8 |
| 7 |
| 3 |
| 6 |
| 2 |
| 4 |
| 12 |
| 10 |
| 5 |
| 13 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 36 |
| 1 -0.57 |
| 10 0.54 |
| 11 0.09 |
| 12 -0.15 |
| 13 -0.15 |
| 14 0.03 |
| 15 -0.15 |
| 16 -0.15 |
| 18 0.24 |
| 19 -0.15 |
| 2 -0.66 |
| 20 -0.18 |
| 21 -0.1 |
| 22 -0.15 |
| 23 -0.15 |
| 24 -0.15 |
| 25 -0.15 |
| 3 -0.9 |
| 34 0.36 |
| 35 0.15 |
| 36 0.15 |
| 37 0.15 |
| 38 0.15 |
| 39 0.15 |
| 4 0.3 |
| 40 0.15 |
| 41 0.15 |
| 42 0.27 |
| 43 0.15 |
| 44 0.15 |
| 45 0.15 |
| 5 -0.71 |
| 6 0.3 |
| 7 0.3 |
| 8 0.27 |
| 9 0.27 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 5.2 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 9 |
| 1 1 acceptor |
| 1 3 cation |
| 1 3 donor |
| 1 4 donor |
| 1 5 acceptor |
| 5 4 5 17 18 19 rings |
| 6 11 12 13 14 15 16 rings |
| 6 17 19 22 23 24 25 rings |
| 6 2 3 6 7 8 9 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 25 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_DEF_STEREO_COUNT> |
| 1 |
|
|
| > <PUBCHEM_BOND_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ISOTOPIC_ATOM_COUNT> |
| 0 |
|
|
| > <PUBCHEM_COMPONENT_COUNT> |
| 1 |
|
|
| > <PUBCHEM_CACTVS_TAUTO_COUNT> |
| 2 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 00AE5EE100000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 60.3973 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 45.763 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10 15 18260831530945650778 |
| 10066227 112 18413669114705209113 |
| 10554248 39 17560807589320407382 |
| 10763959 59 18410013256313839564 |
| 10835480 77 18413389830172148058 |
| 11393246 34 9511452321950319481 |
| 11991303 11 17346589807563571383 |
| 125118 31 18333735736722302036 |
| 12633257 1 15430040980285761030 |
| 12778500 126 17967801727516820640 |
| 12838862 33 17703217508672754672 |
| 13257819 101 18339920425145757615 |
| 13402501 40 18410007728121399453 |
| 13668630 136 9799421018470825512 |
| 13690498 29 17273117219723788063 |
| 13878862 14 18058996342557974428 |
| 13911987 19 17775564222328025511 |
| 14028597 1 15647325312852780752 |
| 14251764 18 14345799369832660682 |
| 14251764 30 7925908175415091469 |
| 14556957 393 16773807990943873865 |
| 14598715 104 18339911697435030488 |
| 14739800 52 18041266665619318953 |
| 14767858 380 16702583818034366731 |
| 14931854 50 17704083914923734456 |
| 14933364 13 18409451388095623107 |
| 15183329 4 17989490718775230368 |
| 16079462 125 18410289220446063178 |
| 18222031 100 13398632762346163434 |
| 18643901 69 11815895661583209761 |
| 19377110 9 15285632188250591576 |
| 19427546 20 17987794262644618543 |
| 20157964 124 18202568363162481550 |
| 20281389 69 18334294249335787195 |
| 20511986 3 17917139607247371186 |
| 21033648 29 18337663213541423168 |
| 21150785 3 17704069625166477327 |
| 21307412 95 11311475980864019009 |
| 21424621 283 18113336397007926451 |
| 21859007 373 18334854966243922804 |
| 23559900 14 17417525925621623666 |
| 23569914 2 17761723603600999116 |
| 2838139 119 18337945693466498197 |
| 2916195 48 18408322211155412843 |
| 300161 21 18201719587525541010 |
| 328310 630 18059868263531067393 |
| 4073 2 18189057654691403122 |
| 44249763 50 18271229629763431692 |
| 465052 167 11314021375587238386 |
| 504579 68 16343988005014529164 |
| 504843 32 17703506692288093823 |
| 5104073 3 17676482817821379747 |
| 5385378 56 16950275175169874378 |
| 5718773 13 9150301239654949349 |
| 59682541 35 18113911434123198249 |
| 6898599 12 17845367932986896982 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 488.69 |
| 21.55 |
| 2.54 |
| 1.05 |
| 5.41 |
| 0.97 |
| 0.09 |
| 14.33 |
| -0.88 |
| -0.65 |
| -0.35 |
| -0.81 |
| 0.01 |
| 2.62 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1070.305 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 265.4 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
