| 3081361 |
| -OEChem-10052115113D |
|
|
| 54 57 0 0 0 0 0 0 0999 V2000 |
| -9.0315 1.2192 0.4490 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4554 2.2244 -1.8406 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0566 -0.6845 1.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5908 1.6713 0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.4356 1.1999 -0.8693 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7937 -3.1978 -0.1937 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0891 0.2364 -0.4519 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8949 -2.1017 -0.6296 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3031 -0.4618 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1325 1.0415 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3660 -1.0232 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4757 1.7717 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.6683 -0.2249 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9764 -1.1981 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.6964 1.9407 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7280 -0.7084 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0060 0.4714 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1243 -1.9331 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2203 -2.0105 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9494 -0.8122 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3393 0.4233 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2896 -0.9300 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0996 -3.1790 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5544 2.1247 2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4589 0.4646 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1224 1.4697 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1691 -0.3137 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4835 1.6943 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5301 -0.0892 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.1874 0.9149 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6469 -0.5934 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4624 1.4774 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6697 1.2141 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9954 -1.0016 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5671 -2.0734 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3008 2.8280 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8694 1.7297 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.1206 -0.3659 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.3688 -0.6337 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1168 -2.2687 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6019 -1.0753 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.3958 1.5470 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.1773 1.8920 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.5311 2.9943 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7055 -2.8507 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8915 1.3586 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6302 0.9924 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5557 -4.1384 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0730 1.4191 2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5199 2.2576 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0655 3.0899 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6780 -1.0929 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9802 2.4806 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0635 -0.7033 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 30 1 0 0 0 0 |
| 2 26 1 0 0 0 0 |
| 3 14 1 0 0 0 0 |
| 3 16 1 0 0 0 0 |
| 4 17 1 0 0 0 0 |
| 4 24 1 0 0 0 0 |
| 5 12 1 0 0 0 0 |
| 5 13 1 0 0 0 0 |
| 5 15 1 0 0 0 0 |
| 6 19 1 0 0 0 0 |
| 6 23 2 0 0 0 0 |
| 7 22 1 0 0 0 0 |
| 7 25 1 0 0 0 0 |
| 7 47 1 0 0 0 0 |
| 8 22 2 0 0 0 0 |
| 8 23 1 0 0 0 0 |
| 9 10 1 0 0 0 0 |
| 9 11 1 0 0 0 0 |
| 9 14 1 0 0 0 0 |
| 9 31 1 0 0 0 0 |
| 10 12 1 0 0 0 0 |
| 10 32 1 0 0 0 0 |
| 10 33 1 0 0 0 0 |
| 11 13 1 0 0 0 0 |
| 11 34 1 0 0 0 0 |
| 11 35 1 0 0 0 0 |
| 12 36 1 0 0 0 0 |
| 12 37 1 0 0 0 0 |
| 13 38 1 0 0 0 0 |
| 13 39 1 0 0 0 0 |
| 14 40 1 0 0 0 0 |
| 14 41 1 0 0 0 0 |
| 15 42 1 0 0 0 0 |
| 15 43 1 0 0 0 0 |
| 15 44 1 0 0 0 0 |
| 16 17 2 0 0 0 0 |
| 16 18 1 0 0 0 0 |
| 17 21 1 0 0 0 0 |
| 18 19 2 0 0 0 0 |
| 18 45 1 0 0 0 0 |
| 19 20 1 0 0 0 0 |
| 20 21 2 0 0 0 0 |
| 20 22 1 0 0 0 0 |
| 21 46 1 0 0 0 0 |
| 23 48 1 0 0 0 0 |
| 24 49 1 0 0 0 0 |
| 24 50 1 0 0 0 0 |
| 24 51 1 0 0 0 0 |
| 25 26 2 0 0 0 0 |
| 25 27 1 0 0 0 0 |
| 26 28 1 0 0 0 0 |
| 27 29 2 0 0 0 0 |
| 27 52 1 0 0 0 0 |
| 28 30 2 0 0 0 0 |
| 28 53 1 0 0 0 0 |
| 29 30 1 0 0 0 0 |
| 29 54 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 3081361 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 2 |
| 93 |
| 107 |
| 57 |
| 133 |
| 56 |
| 17 |
| 97 |
| 90 |
| 53 |
| 103 |
| 145 |
| 110 |
| 22 |
| 68 |
| 142 |
| 8 |
| 47 |
| 96 |
| 52 |
| 141 |
| 78 |
| 125 |
| 95 |
| 75 |
| 99 |
| 69 |
| 48 |
| 104 |
| 91 |
| 55 |
| 15 |
| 124 |
| 82 |
| 111 |
| 20 |
| 150 |
| 21 |
| 64 |
| 58 |
| 101 |
| 45 |
| 113 |
| 122 |
| 121 |
| 105 |
| 102 |
| 43 |
| 83 |
| 128 |
| 138 |
| 132 |
| 34 |
| 42 |
| 143 |
| 37 |
| 12 |
| 118 |
| 13 |
| 117 |
| 73 |
| 14 |
| 147 |
| 85 |
| 108 |
| 135 |
| 148 |
| 134 |
| 137 |
| 149 |
| 67 |
| 30 |
| 54 |
| 106 |
| 10 |
| 7 |
| 131 |
| 129 |
| 100 |
| 77 |
| 76 |
| 41 |
| 6 |
| 109 |
| 126 |
| 24 |
| 114 |
| 40 |
| 112 |
| 27 |
| 87 |
| 130 |
| 51 |
| 71 |
| 60 |
| 79 |
| 139 |
| 32 |
| 29 |
| 28 |
| 16 |
| 44 |
| 9 |
| 31 |
| 65 |
| 92 |
| 152 |
| 33 |
| 19 |
| 18 |
| 115 |
| 50 |
| 72 |
| 5 |
| 11 |
| 140 |
| 26 |
| 4 |
| 81 |
| 84 |
| 49 |
| 74 |
| 36 |
| 80 |
| 116 |
| 88 |
| 86 |
| 120 |
| 23 |
| 3 |
| 119 |
| 63 |
| 1 |
| 38 |
| 127 |
| 39 |
| 46 |
| 89 |
| 66 |
| 35 |
| 151 |
| 144 |
| 59 |
| 98 |
| 61 |
| 146 |
| 25 |
| 70 |
| 94 |
| 62 |
| 123 |
| 136 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 33 |
| 1 -0.11 |
| 12 0.27 |
| 13 0.27 |
| 14 0.28 |
| 15 0.27 |
| 16 0.08 |
| 17 0.08 |
| 18 -0.15 |
| 19 0.31 |
| 2 -0.19 |
| 21 -0.15 |
| 22 0.41 |
| 23 0.47 |
| 24 0.28 |
| 25 0.1 |
| 26 0.19 |
| 27 -0.15 |
| 28 -0.15 |
| 29 -0.15 |
| 3 -0.36 |
| 30 0.11 |
| 4 -0.36 |
| 45 0.15 |
| 46 0.15 |
| 47 0.4 |
| 48 0.15 |
| 5 -0.81 |
| 52 0.15 |
| 53 0.15 |
| 54 0.15 |
| 6 -0.62 |
| 7 -0.6 |
| 8 -0.62 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 7.2 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 11 |
| 1 1 hydrophobe |
| 1 3 acceptor |
| 1 4 acceptor |
| 1 5 cation |
| 1 7 donor |
| 3 6 8 23 cation |
| 3 7 8 22 cation |
| 6 16 17 18 19 20 21 rings |
| 6 25 26 27 28 29 30 rings |
| 6 5 9 10 11 12 13 rings |
| 6 6 8 19 20 22 23 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 30 |
|
|
| > <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> |
| 3 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 002F049100000002 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 104.7438 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 55.998 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10 15 18040154007217851955 |
| 10066227 112 18411417315102442388 |
| 10165383 225 18411983555575799389 |
| 10369192 42 18335138670403761703 |
| 106641 1 17312828178204469889 |
| 10816530 90 18340760529624087592 |
| 10906281 52 17988656172238503066 |
| 11607047 141 16083042976205188641 |
| 11796584 16 13829834829832085509 |
| 11828422 8 15263932377057143049 |
| 12788726 201 17916865708107525418 |
| 13540713 4 17700964702950368994 |
| 13627175 23 18130799945157137145 |
| 13690498 29 18128249197685881142 |
| 13914758 101 13830140472384431715 |
| 14790565 3 18340487742485046808 |
| 14849402 71 18342177756993773585 |
| 14933364 13 18260830388489533548 |
| 15064986 266 18115315595975912586 |
| 15183329 4 17989488511230618144 |
| 15188451 53 10663822975357468494 |
| 15444296 7 18040722493205069372 |
| 15461852 350 17988638623888212503 |
| 1577012 14 18334851749756827934 |
| 15840311 113 18040439880172469884 |
| 15849732 13 18186805776781634445 |
| 16126227 98 18409449197968185941 |
| 16994733 274 17167860846847527828 |
| 18608769 82 18409450310860984035 |
| 19611394 137 17677348228863683057 |
| 20505436 4 18187359939575788586 |
| 21033648 29 18339067293747100393 |
| 21279426 13 18130221670601972376 |
| 21424621 283 17821728338827265322 |
| 21756936 100 17894629292216466755 |
| 21781055 127 17703230594789584034 |
| 22224240 67 13479138994751467488 |
| 23559900 14 17917141823302803608 |
| 23576562 1 18267298910344177749 |
| 249057 3 18343022211914387988 |
| 3178227 256 18411422787339080091 |
| 335352 9 18273494585309714999 |
| 350125 39 18410853261743300801 |
| 4073 2 17822015332468193394 |
| 4408954 64 16230581258065559619 |
| 474113 269 12607136062806768836 |
| 5265222 85 18410012182265859126 |
| 5758199 1 17095526184062516659 |
| 58260988 393 15864344706076605884 |
| 6081469 158 13758359951429979368 |
| 6086070 43 17489585722471333267 |
| 6328613 192 18412546522060406032 |
| 9689198 14 18113622274405151938 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 584.39 |
| 25.15 |
| 2.76 |
| 1.16 |
| 5.4 |
| 1.37 |
| -0.18 |
| -16.94 |
| 5.18 |
| -0.05 |
| 0.26 |
| -0.13 |
| -0.65 |
| 0.31 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1245.613 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 332.4 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
