68227046
  -OEChem-04242421033D

 29 30  0     1  0  0  0  0  0999 V2000
    3.3259   -2.2983    0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -1.4372   -0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.4819   -1.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    1.0983    0.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -1.2658    0.4702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    0.2814    0.5974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7379    0.6018    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    0.9106   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335    1.4287   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -0.4610    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555    1.1464    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -0.7265    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409    1.7215   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -0.9751    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -0.5547   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    1.1809   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -0.1691   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611   -0.3931    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    2.0651    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    2.4827   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833    1.8127    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167    0.5362    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    1.7719    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -1.4567    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095    2.7797   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751    1.8108   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091   -0.5848   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -2.4840    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -1.9806   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 28  1  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68227046

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
25
23
29
28
13
21
4
9
26
11
6
14
2
15
7
20
22
8
16
17
3
27
10
24
5
18
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.31
12 0.16
13 -0.15
14 0.08
15 0.66
16 -0.15
17 -0.15
19 0.4
2 -0.65
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.5
3 -0.57
4 -0.87
5 -0.62
6 0.43
7 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
3 2 3 15 anion
6 5 7 8 9 10 12 rings
6 8 10 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
14

> <PUBCHEM_CONFORMER_ID>
04110FE600000001

> <PUBCHEM_MMFF94_ENERGY>
52.9252

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.761

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18273210876860495535
10616163 171 18272654592659940415
11471102 20 18333452062679780396
11578080 2 17914021309997487065
11796584 16 15913061867538541932
11806522 49 18410009965751179632
12236239 1 18202286900527210777
13167823 11 18272654558109622095
13380535 76 18261395593870549698
13760787 19 18202287991554366465
13760787 5 18333452027745022556
13862211 1 18334292034061395762
14251717 144 18407757045267638670
14576447 43 18341325707815871215
15196674 1 18410295804451586377
15375462 189 18272092703499676401
15442244 35 18265899047258009520
15536298 74 18413392025348900640
16945 1 18334019397852891648
18186145 218 17603307033337318354
19026448 4 15574714690177187584
19026448 5 18201721743013301417
19050596 39 18343302543796743361
19422 9 18343021090637636871
200 152 18343020007973607928
20281475 54 18412540994416176091
20645477 70 18261388923201075162
21267235 1 18411991272856797646
221490 88 18118690048162659435
22646028 1 18342737416279013528
22646028 28 18343579655477077783
23402539 116 18343019986773344388
23402655 69 18411139104069073533
23557571 272 15625952962866158792
23559900 14 18260832601236610778
2748010 2 17901963155491499208
474 4 18192430998898393492
4990 188 17988656193918905764
5104073 3 18412265034140505659
5281201 14 17458064837311060628
57096353 35 18412266176580940652
573450 72 17917992754891935233
581208 293 18408039624251508472
602551 16 16056590014788447486
633830 44 17748830678829102025
69090 78 18409449215042702962
77492 1 18202283602050310713
9709674 26 18336555957808219290

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
9.06
1.77
0.91
4.19
0.27
-0.18
0.68
-0.52
-0.95
0.09
0.78
0.03
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.973

> <PUBCHEM_SHAPE_VOLUME>
175.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$