9567803
  -OEChem-04242400323D

 33 34  0     0  0  0  0  0  0999 V2000
    3.3842    2.2302    0.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9085    0.2423   -0.2892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -0.6690    0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339    0.3541    0.5890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343    0.0133   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -0.4410    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -1.2841    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405    1.0842   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -1.5108    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    0.8576    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3458    1.3607   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021   -0.6293    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    0.0200    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715    1.0957    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -1.3417   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    0.7244   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -1.5669   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -0.5394   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -2.1412    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715    2.1077   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -2.5274    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.7157    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    1.4743   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3747    1.2171   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3203    2.2918   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0004   -1.5556   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6496   -0.8762    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8871   -0.1495    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -1.5941    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -2.1635   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7963    1.4858   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   -2.5582   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2529   -0.8289   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9567803

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.15
11 0.37
12 0.37
13 0.44
14 0.56
15 -0.14
16 -0.14
17 -0.15
18 -0.15
19 0.15
2 -0.84
20 0.15
21 0.15
22 0.15
29 0.4
3 -0.46
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.49
5 0.1
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 3 donor
1 4 acceptor
6 13 14 15 16 17 18 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0091FE3B00000001

> <PUBCHEM_MMFF94_ENERGY>
71.5972

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260265265620179685
10354089 29 11891335353050611950
11287383 113 18409450305959173403
11471102 20 18342741819358931234
12236239 1 17022902341409760979
12670543 26 18341327795628744021
12730499 353 18335709346813638858
12916748 109 18187086148025557273
12969540 114 18042105636183604175
13081056 2 18408884044506845449
13533116 47 15698005094206806942
13668630 136 16773803597349961574
14528608 73 18408036312699750559
14573314 32 18408604738472665453
15183329 4 18341896242728840945
15196674 1 18410855490356651587
15242439 84 18409169909087734730
17834072 33 18272368693708178367
17844677 252 18411989057112647881
18186145 218 18040990756767190586
18222031 100 14405186179292949962
200 152 17418094304038952403
20369508 70 17131827677588104408
20645477 56 18260829319406647747
20645477 70 18201725020390255870
21267235 1 18341341032227437162
221357 26 18342457015181666644
2215653 11 18343018874102157677
22224240 67 8430305802606637588
22289505 5 18410572873393608444
23402539 116 18412820283602608535
23402655 69 18413390938700965278
23557571 272 18113901550274412821
23559900 14 18342172302010397320
29717793 49 17275394183586712188
300161 21 18411693301242798098
3004659 81 18262521390972899286
351380 180 18413388730855718646
3545911 37 18409169930388393970
4028521 119 18260263027810473117
4214541 1 18412829062067563217
495365 180 17988914618074982386
5104073 3 18408886252093630371
5281201 14 18412549782251690156
542803 24 15213301919507794030
59755656 520 16660361493354204554
633830 44 17967809509264480054
77779 3 18412266150963928922
90127 26 18113624486471773137
9709674 26 18338239387583370418

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
13.91
1.69
0.8
3.69
0.19
0.09
1.07
3
-0.63
0.01
0.1
0.06
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.338

> <PUBCHEM_SHAPE_VOLUME>
194.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$