20194266
  -OEChem-12282222313D

 29 29  0     0  0  0  0  0  0999 V2000
   -0.0091   -2.1751   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    2.5316    0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    0.2495   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    0.4276    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    0.2064   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.5062   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.0049   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    1.3949   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    0.7239    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -1.0276    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    1.3722    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    0.1611    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -3.3658    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -0.6607   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    1.0736   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -0.4068    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    1.3416    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -0.4187   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491    1.3288   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    2.3397   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    1.6597    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    0.7753    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754   -0.0968    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -1.9290    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    0.1383    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -4.1979    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -3.5621   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -3.3538    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    3.2706   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20194266

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
16
10
11
8
18
3
19
6
17
12
5
14
9
13
4
1
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 0.28
2 -0.53
20 0.15
24 0.15
25 0.15
29 0.45
3 0.14
5 -0.14
7 0.08
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 9 hydrophobe
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
6

> <PUBCHEM_CONFORMER_ID>
013423DA00000002

> <PUBCHEM_MMFF94_ENERGY>
32.4319

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 17691686005754326726
11357001 24 18190746520887270515
12251169 10 18336263543929444844
12423570 1 8355396006111905573
12500047 106 18412539916912186696
13024252 1 14345783955421726157
13380535 76 18261958432096707817
15042514 8 18264495164035772467
15219456 202 18130796616198292444
15669948 3 18191596448186973134
16945 1 18265911304846707039
20510252 161 18343589542117383449
20524608 308 18341334482703108110
20645464 45 18202569492385264092
20645477 56 18412828006022780936
20671657 1 17836088870802335431
20871998 184 18127420161723368510
212916 134 18270099233231812384
21524375 3 18272083834197154613
21650355 55 18122339344276770578
23402539 116 18271236248608929935
23559900 14 18271257019619016606
257057 1 17547567544786543919
2748010 2 18192170221331639607
305870 269 18265335006002989226
3071541 12 17763749784539138957
3086196 2 18122897892231656722
43471831 8 18334577901866744027
5706482 22 18409724054131397987
58807428 26 18336552598943009251
7364860 26 17908145369592097399
81228 2 18266460003982790334

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.02
2.71
0.8
8.83
2.02
0.02
-2.78
-1.71
-2.61
-0.15
0.34
-0.05
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.353

> <PUBCHEM_SHAPE_VOLUME>
151.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$