2378425
  -OEChem-07212422513D

 37 39  0     0  0  0  0  0  0999 V2000
    6.0949   -0.6541    0.9698 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    1.3365    0.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590    1.3932   -0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -0.7940   -0.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -0.4686   -0.3193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926   -0.4317   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   -1.2960   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269    0.5596    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    1.0035   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -1.6779   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    0.1703    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    0.6128   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -0.6925    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -0.2513   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    1.5949    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    0.1393   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.1913   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -0.7354   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -2.1865   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    0.9853    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    1.7438   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197   -2.1342   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -2.4423    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    1.0611    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -0.5544    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    1.5249   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.2080   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591   -0.4323    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   -1.4334    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -0.6749   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    0.0166   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418    1.8955    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    2.5001    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.7625   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760   -1.4690   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -1.7740   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6539   -0.4001   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 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
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2378425

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.29
16 0.69
17 0.57
18 0.35
2 -0.57
3 -0.57
34 0.37
35 0.37
4 -0.73
5 -0.49
6 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 6 7 8 10 11 13 rings
6 6 7 9 10 12 14 rings
6 6 8 9 11 12 15 rings
6 7 8 9 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00244AB900000001

> <PUBCHEM_MMFF94_ENERGY>
41.542

> <PUBCHEM_FEATURE_SELFOVERLAP>
53.182

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17821732736425259878
11315181 36 18259983777964405916
12507557 5 18343579651224412480
128620 24 13973964311828088092
12916754 54 18189339129060730895
13024252 1 14923944566198438295
13214271 11 16056886827515325595
13288520 33 18409730668502457159
13675066 3 18186241736491952002
14004511 7 18411139130197138182
14142880 1 18200603475838850801
15309172 13 18409735057832536959
15788980 27 18040432188133994354
16945 1 18341898532611034895
17093844 174 18334568015500446320
17349148 13 18131915957816739262
17844677 252 16371012893108563478
18186145 218 18341620321619467790
18927931 339 17167867426526032150
19489759 90 17775279448404922954
200 152 17917424350324792911
20325693 3 14562529570113785667
22646028 1 18187082850039351938
2306618 200 18412827967309981649
23402539 116 17274820242247594748
23559900 14 18200863080235006392
296302 2 12103850046677112596
300161 21 11240001131592144022
4214541 1 18410855456228833500
5104073 3 18411420644008039736
542803 24 17203891868906769122
559249 180 18262511499309665458
90127 26 17385726902711431612

> <PUBCHEM_SHAPE_MULTIPOLES>
350.6
10.78
1.41
1.24
19.56
0.06
0.23
-1.34
1.07
-0.67
-0.04
-0.96
0.05
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.505

> <PUBCHEM_SHAPE_VOLUME>
198.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
