110801
  -OEChem-10261503013D

 43 44  0     1  0  0  0  0  0999 V2000
   -0.5176    0.4088   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -1.5738   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436    0.6321   -0.5166 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0941   -0.3275   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494   -0.6924    1.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6993   -0.3064   -0.4897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8337    1.6018    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -1.1941    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    0.6788    1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    1.3638   -1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -1.5272   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692    0.3343    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -0.3511   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.5579   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   -0.2289   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634    0.7025    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6613   -0.0786    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -1.4043    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -0.9066   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.0891    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    2.4018    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -2.2483    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -1.1107    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    1.0155    2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.6611    2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    1.9919   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    0.6627   -2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    2.0132   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -1.1922   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -2.2266   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -2.1074   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    0.6364   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485    1.2259    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598   -0.3715    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    1.1663    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    1.2167   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -0.8403   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166   -0.9245    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325    1.3785   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304    1.3252    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8409   -0.6902   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6366   -0.7395    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5063    0.6071    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110801

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
33
17
42
20
27
15
41
29
8
40
30
38
25
12
44
23
22
31
13
3
7
39
35
26
16
6
2
28
37
32
4
24
21
19
5
34
10
36
18
14
9
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001B0D100000001

> <PUBCHEM_MMFF94_ENERGY>
57.2562

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17894351077177559409
10366900 7 16008757887742418149
12236239 1 18333169462268598857
12423570 1 9072027264444130152
13134695 92 16773789282414030168
13464513 79 17749108893893804580
13533116 47 17561085752824903199
14115302 16 18411425028657886854
14252887 29 14490471954648442145
15048467 5 18340768230436852680
15183329 4 9727362299716209019
15375358 24 8718537320745078165
16945 1 17240772774541859970
18186145 218 18336254700517799583
20279233 1 12823294628451779885
20645477 70 17203052889304488422
212847 35 18273216391614399393
21503847 285 17894635863468755373
22224240 67 13840270333604696084
23402539 116 16988553607222740149
23402655 69 12895353300563415609
23559900 14 18060700614954429079
3060560 45 17749111080138010446
31174 14 15936683839447064853
4047638 21 16702297966380415003
4072396 5 14261348016982388342
4340502 62 14273456998267824288
465052 167 17313108540521166867
522135 26 18060700580621044871
5374978 207 18259700104128184457
54040823 5 17458063738305802226
542803 24 18409169905225329645
8272917 22 17060341803468282486
9999458 23 17022627498142286342

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
10.79
1.38
1.3
22.5
0.02
0.16
-0.36
0.44
-0.87
-0.18
-1.4
-0.25
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.322

> <PUBCHEM_SHAPE_VOLUME>
201.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
