| 11409972 |
| -OEChem-10052115113D |
|
|
| 68 71 0 0 0 0 0 0 0999 V2000 |
| -6.2280 -1.9338 1.8486 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9240 -3.6645 1.9362 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2526 -3.3929 0.2364 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4706 -0.3721 -1.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9315 -0.7371 -1.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3222 0.8297 -0.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.5639 3.2664 0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6738 -1.8642 0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6355 -1.8806 0.1347 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8416 0.7982 0.6859 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.7973 1.8338 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.7829 2.1136 1.2409 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9604 1.4210 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7110 1.1587 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1745 2.9385 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.9257 2.6761 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1204 -0.6178 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7672 4.7137 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6828 -0.9608 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.4971 5.3198 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3593 -1.9596 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6877 -0.2590 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0196 -2.2613 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3481 -0.5610 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4188 -2.7217 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0140 -1.5621 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4825 -1.2762 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9867 -1.5885 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9916 -2.3030 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2760 -0.5942 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3236 -2.0151 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6081 -0.3064 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6319 -1.0168 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5704 0.2240 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.8814 0.5216 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.4452 1.4886 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5036 1.7258 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.4906 2.8191 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9075 1.2586 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5563 0.9765 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.4118 0.6948 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.9483 0.7686 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4733 3.4054 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9195 3.2930 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.3383 3.1245 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.9833 2.8716 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8224 -1.0725 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3607 -1.0352 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.8121 4.9266 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.1408 5.2064 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.8690 6.3504 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4291 5.3669 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.0105 4.7696 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9236 0.5130 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7511 -3.0404 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6301 0.0219 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5090 -2.6053 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4910 -2.6203 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7625 -3.0826 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5449 -0.0002 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.1160 -2.5736 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8421 0.4715 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.4265 0.0282 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.2027 1.5264 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9478 2.2115 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.0133 3.8002 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.5339 2.5417 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.5198 2.9145 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 25 1 0 0 0 0 |
| 2 25 1 0 0 0 0 |
| 3 25 1 0 0 0 0 |
| 4 27 2 0 0 0 0 |
| 5 33 1 0 0 0 0 |
| 5 34 1 0 0 0 0 |
| 6 13 1 0 0 0 0 |
| 6 14 1 0 0 0 0 |
| 6 17 1 0 0 0 0 |
| 7 15 1 0 0 0 0 |
| 7 16 1 0 0 0 0 |
| 7 18 1 0 0 0 0 |
| 8 26 1 0 0 0 0 |
| 8 27 1 0 0 0 0 |
| 8 57 1 0 0 0 0 |
| 9 27 1 0 0 0 0 |
| 9 28 1 0 0 0 0 |
| 9 58 1 0 0 0 0 |
| 10 34 2 0 0 0 0 |
| 10 37 1 0 0 0 0 |
| 11 36 1 0 0 0 0 |
| 11 38 1 0 0 0 0 |
| 11 64 1 0 0 0 0 |
| 12 36 1 0 0 0 0 |
| 12 37 2 0 0 0 0 |
| 13 15 1 0 0 0 0 |
| 13 39 1 0 0 0 0 |
| 13 40 1 0 0 0 0 |
| 14 16 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 19 1 0 0 0 0 |
| 17 47 1 0 0 0 0 |
| 17 48 1 0 0 0 0 |
| 18 20 1 0 0 0 0 |
| 18 49 1 0 0 0 0 |
| 18 50 1 0 0 0 0 |
| 19 21 2 0 0 0 0 |
| 19 22 1 0 0 0 0 |
| 20 51 1 0 0 0 0 |
| 20 52 1 0 0 0 0 |
| 20 53 1 0 0 0 0 |
| 21 23 1 0 0 0 0 |
| 21 25 1 0 0 0 0 |
| 22 24 2 0 0 0 0 |
| 22 54 1 0 0 0 0 |
| 23 26 2 0 0 0 0 |
| 23 55 1 0 0 0 0 |
| 24 26 1 0 0 0 0 |
| 24 56 1 0 0 0 0 |
| 28 29 2 0 0 0 0 |
| 28 30 1 0 0 0 0 |
| 29 31 1 0 0 0 0 |
| 29 59 1 0 0 0 0 |
| 30 32 2 0 0 0 0 |
| 30 60 1 0 0 0 0 |
| 31 33 2 0 0 0 0 |
| 31 61 1 0 0 0 0 |
| 32 33 1 0 0 0 0 |
| 32 62 1 0 0 0 0 |
| 34 35 1 0 0 0 0 |
| 35 36 2 0 0 0 0 |
| 35 63 1 0 0 0 0 |
| 37 65 1 0 0 0 0 |
| 38 66 1 0 0 0 0 |
| 38 67 1 0 0 0 0 |
| 38 68 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 11409972 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1.2 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 21 |
| 32 |
| 49 |
| 14 |
| 46 |
| 60 |
| 26 |
| 43 |
| 56 |
| 38 |
| 12 |
| 40 |
| 48 |
| 52 |
| 18 |
| 31 |
| 5 |
| 44 |
| 61 |
| 20 |
| 53 |
| 10 |
| 13 |
| 9 |
| 39 |
| 64 |
| 45 |
| 30 |
| 57 |
| 42 |
| 16 |
| 23 |
| 47 |
| 24 |
| 50 |
| 34 |
| 63 |
| 37 |
| 41 |
| 54 |
| 15 |
| 59 |
| 2 |
| 29 |
| 33 |
| 27 |
| 51 |
| 22 |
| 19 |
| 11 |
| 55 |
| 17 |
| 62 |
| 8 |
| 58 |
| 25 |
| 7 |
| 36 |
| 28 |
| 6 |
| 35 |
| 4 |
| 3 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 49 |
| 1 -0.34 |
| 10 -0.62 |
| 11 -0.87 |
| 12 -0.62 |
| 13 0.27 |
| 14 0.27 |
| 15 0.27 |
| 16 0.27 |
| 17 0.41 |
| 18 0.27 |
| 19 -0.14 |
| 2 -0.34 |
| 21 -0.14 |
| 22 -0.15 |
| 23 -0.15 |
| 24 -0.15 |
| 25 1.16 |
| 26 0.12 |
| 27 0.69 |
| 28 0.12 |
| 29 -0.15 |
| 3 -0.34 |
| 30 -0.15 |
| 31 -0.15 |
| 32 -0.15 |
| 33 0.08 |
| 34 0.39 |
| 35 -0.15 |
| 36 0.41 |
| 37 0.47 |
| 38 0.37 |
| 4 -0.57 |
| 5 -0.17 |
| 54 0.15 |
| 55 0.15 |
| 56 0.15 |
| 57 0.37 |
| 58 0.37 |
| 59 0.15 |
| 6 -0.81 |
| 60 0.15 |
| 61 0.15 |
| 62 0.15 |
| 63 0.15 |
| 64 0.4 |
| 65 0.15 |
| 7 -0.81 |
| 8 -0.55 |
| 9 -0.55 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 12.2 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 12 |
| 1 11 cation |
| 1 11 donor |
| 1 4 acceptor |
| 1 6 cation |
| 1 7 cation |
| 1 8 donor |
| 1 9 donor |
| 3 10 12 37 cation |
| 6 10 12 34 35 36 37 rings |
| 6 19 21 22 23 24 26 rings |
| 6 28 29 30 31 32 33 rings |
| 6 6 7 13 14 15 16 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 38 |
|
|
| > <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> |
| 9 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 00AE1A3400000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 118.2803 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 60.948 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10533779 47 15574985128216901056 |
| 10625338 131 18260267482208900932 |
| 10625338 86 18413672409361798291 |
| 10835480 77 18409446972848637775 |
| 11181472 205 18057326085220725438 |
| 11578821 258 18411699933142639836 |
| 11607047 74 9438529429779434562 |
| 12133447 93 18336278885769008838 |
| 13782708 43 8574417726127969247 |
| 14394314 77 18334296444133173780 |
| 150020 25 18202004331061703444 |
| 15530121 191 18129939096277736224 |
| 15604295 49 18341326769169139652 |
| 16728433 281 17416691237556893073 |
| 17093844 174 18333452049958792095 |
| 20982279 24 13479405012974460104 |
| 21130935 74 18260266326525789826 |
| 21585482 111 18341613698981065696 |
| 23522609 53 17315105262116419191 |
| 23569917 315 8862653634071542116 |
| 23569943 247 9581873855824285492 |
| 23576562 1 17488446645731368533 |
| 24771293 8 18186799197445794046 |
| 3711267 37 18410865360603558900 |
| 3918712 181 18196371416855267721 |
| 4073 2 18261115145244206555 |
| 437795 83 17346886619831526713 |
| 4403749 210 18411698816092550727 |
| 44280117 145 18339078323693452919 |
| 44802255 64 17489583459941447263 |
| 4516262 110 18048028581644289589 |
| 504579 68 14261344773881172366 |
| 5937810 71 17917435281301924217 |
| 6201320 82 17988373563522867185 |
| 636775 72 18411417294013156709 |
| 6475588 51 18269552754457722649 |
| 6673363 416 18273208713167831949 |
| 6691757 9 15936690453697149498 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 713.6 |
| 39.31 |
| 5.13 |
| 1.34 |
| 68.71 |
| 5.31 |
| 0.18 |
| 43.98 |
| 4.3 |
| -13.23 |
| 2.65 |
| -1.05 |
| -0.1 |
| 2.83 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1528.366 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 394.8 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
