62929
 OpenBabel05082101303D

 51 54  0  0  1  0  0  0  0  0999 V2000
    4.6412   -0.7029    0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759   -0.1319   -0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -0.3559    0.2756 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3685    0.9175   -0.0315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0585    0.8540    0.5211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7945   -0.3629   -0.1124 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5788    0.0590   -0.2931 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4843   -1.5490   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    2.0500    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.6750    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -0.4890    0.4390 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7114    1.5372    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    2.1423    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -0.6597    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    2.0589    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    0.8359    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -1.6274   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -1.8924    2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714   -0.0257   -1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974   -1.5906   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    0.9527   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -0.2506   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -0.0944   -2.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    1.0251   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    0.7274    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -0.1707   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -2.5068   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -1.3999   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    2.2648    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    2.9773   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -2.4644   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -2.0241    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -0.7398    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    2.1608   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    1.6265    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    2.3231   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    3.0043    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -0.8168    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.1769    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    2.9793    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    2.0213    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -2.5999    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   -1.5612   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -2.5396    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -1.6250    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -2.5233    2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -0.2851    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7276   -1.7662    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -2.3690   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    1.9126   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -0.1554   -4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 47  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  6  0  0  0
  7 12  1  0  0  0  0
  7 19  1  6  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  1  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  3  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62929

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.14
15 0.14
16 -0.28
19 -0.2
2 -0.57
20 0.06
21 -0.14
22 0.49
23 -0.18
47 0.4
50 0.15
51 0.18
7 0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 23 hydrophobe
5 3 4 7 9 12 rings
6 11 16 17 20 21 22 rings
6 3 4 5 6 8 10 rings
6 5 6 11 13 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0000F5D100000001

>  <PUBCHEM_MMFF94_ENERGY>
73.3118

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.765

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411704291847967221
10616163 171 18342176661507613083
10759866 29 18040438793208451530
11552529 35 13541310931595094285
11578080 2 17897137226953452812
11961588 58 18117580607166711596
12107183 9 17686046207025071377
12236239 1 18113617867969250818
12553582 1 18341058454024425913
12788726 201 18338517443934724137
13224815 77 18272369780419196377
13533116 47 17894902989355570835
13583140 156 17603590729323889209
14178342 30 17984695615216862832
14790565 3 17766849325710989537
15183329 4 18340476795779188093
15196674 1 18340485659805384929
15536298 74 18201157749314443841
15788980 27 16950562177632032115
15848702 151 17274555264366745445
16752209 62 18340770360112546449
16945 1 18270120097824057968
17349148 13 18341322323787563763
17492 89 18409444757009886851
17980427 23 17485612109672492880
18222031 100 17917422160107755941
18681886 176 18271801358935896416
19862831 5 18261117378204187373
200 152 17917709119763036857
20645477 70 17988926699237912613
20715895 44 17829592978134770269
21033648 29 16415185729214051683
21267235 1 18341337755779313499
21452121 103 18129932516118365032
22393880 68 18411138030548561933
23402539 116 18271236209463464279
23557571 272 17489584528654839769
23559900 14 18128818547124255046
239999 70 18272370923039031812
25147074 1 18116156571550829784
2871803 45 18413671318324047293
296302 2 15502382252639474685
29717793 49 17632578249726162909
3004659 81 18040990700748246523
3060560 45 18342740728110470126
312423 11 18115032891820293427
34797466 226 17917996113693640749
34934 24 18197771309509502912
4280585 95 17408540445964400974
4340502 62 17095239245824128099
4409770 3 15517836606023376410
46194498 28 17632307791150870676
474 4 17095536127302125268
4990 188 18060709376772083132
5104073 3 18411697703905952913
5281201 14 17489317368740920316
7097593 13 17755287981638455178
8272917 22 16877941620534572834
960060 61 17894912931724370933
9709674 26 18201727287757967471

>  <PUBCHEM_SHAPE_MULTIPOLES>
461.59
10.4
2.12
1.58
9.42
0.38
0.71
-1.33
2.99
0.13
-0.6
-2.56
-0.44
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
990.775

>  <PUBCHEM_SHAPE_VOLUME>
251.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
