108505
 OpenBabel05082101313D

 48 48  0  0  0  0  0  0  0  0999 V2000
   -2.3856    0.0622   -0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    2.3233   -0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.5427    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -0.3001    1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -2.3770    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    0.6034    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    1.0744    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -3.6001    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    0.9033   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867   -4.4139   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    0.4337   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    0.1563   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    3.4355    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -0.3235   -1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    0.7434    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -0.9433   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    4.7011   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.7708   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463    0.2959    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -0.4612   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -2.1496    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -1.2594    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    0.2792    2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -0.6671    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.8019   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -2.7135    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093    1.2055    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -4.2357    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -3.2867    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    1.5028   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -4.7672   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -5.2877   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.8176   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299    0.0447    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    1.1337   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    3.4999    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    3.3290    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -0.5740   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    1.3479    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273   -0.8597   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   -0.8956   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233   -1.9277   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216    5.5796    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    4.8253   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    4.6529   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119   -1.3605   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    0.5405    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -0.8087   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  3  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  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
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  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
 15 19  2  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108505

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
11 0.03
12 0.28
13 0.28
14 -0.15
15 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
30 0.15
38 0.15
39 0.15
4 0.14
46 0.15
47 0.15
48 0.15
6 -0.28
7 0.7
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
5 3 4 5 6 8 hydrophobe
6 11 14 15 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001A7D900000002

>  <PUBCHEM_MMFF94_ENERGY>
37.5438

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.41

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17484805162146795539
11582403 64 16477053028422696880
116883 192 17907857662860926999
12500047 106 18265621992261439220
12715332 25 18338240478647469003
12788726 201 18335140907955063280
13083527 12 17259329498012703962
13149001 5 18045769350639993221
13931106 250 18340209686550437726
14251751 93 18196649588362973549
16752209 62 18187643574619653864
16945 1 18335149686725713560
20510252 161 18341048523580470400
20524608 308 18336836312061872122
20600515 1 18199205042570467601
20645476 183 16732990850618223923
22907989 373 17972070069308278060
23402539 116 18411411804569899933
23419403 2 17414989454964174395
23557571 272 18343577452090705488
23559900 14 18340485685918275024
283562 15 18339640040916926089
3250762 1 17542783557320521241
3380486 145 18048609401490163937
69090 78 18408884044559632122
7364860 26 17256242644835019368
81228 2 18339090396339301144
9709674 26 18272093807612278494

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
7.34
4.89
1.32
5.4
1.11
0.18
-1.46
-2.14
-5.78
-0.62
0.36
-0.48
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
786.954

>  <PUBCHEM_SHAPE_VOLUME>
239.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
