6993341
 OpenBabel05082101313D

 47 47  0  0  1  0  0  0  0  0999 V2000
    1.8287   -1.5566    0.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -1.5010   -1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5282    0.6784    0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724   -0.4586    0.2918 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2739    0.5880    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829   -0.6226    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    1.9962    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.7923    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    2.5642   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952   -1.6500   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230    3.9722   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -1.4310   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -1.1906   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -0.4627   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   -0.1636   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327   -0.6498    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    0.6055   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665   -0.3668    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525    0.8885   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    0.4023    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0514    0.1501    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -0.1307   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374    0.2740    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    0.6801    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296   -0.8894    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    0.3374    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058    2.0091    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    2.6589    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -2.3637    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872   -2.4215   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    1.9320   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    2.5668   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534   -1.4272   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8274   -2.6618   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -1.6408   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    4.6671    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    3.9966   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    4.3278   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -1.6038    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8887    0.9932   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2397    1.4882   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5358    0.5647    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0974    0.4669    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  6  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6993341

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
27
52
31
24
20
45
57
47
10
19
59
35
37
14
32
4
30
3
54
58
46
34
17
15
23
6
51
50
7
8
18
25
38
43
13
22
40
16
26
48
61
12
5
55
44
41
2
36
21
42
39
28
9
49
29
11
56
33
60

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
12 0.71
13 -0.14
14 -0.18
15 0.03
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 0.28
3 -0.36
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
5 4 5 6 7 9 hydrophobe
6 15 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006AB5BD0000001B

>  <PUBCHEM_MMFF94_ENERGY>
54.2741

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18341610391571138218
106641 1 16298113094496488558
10763959 59 18339354172198987428
11045977 3 18113902671266236130
11719270 70 10159692491975904900
12236239 1 16845564310068367607
12403259 415 17967807241210342957
12616971 3 18060411426253267837
12617007 42 18272655628606284646
14251764 38 18338514132278133277
14251764 75 18049164659500737660
14341114 176 18335137570812790994
14429380 56 18337376215542705805
15183329 4 13326859919780503342
15342168 16 18201439207443289535
15348495 7 18187086186833471491
16760501 71 18335986471267916761
17810953 82 18339921614825674880
17844677 252 18408604734367887773
20567600 247 8286191739258760305
21033648 29 18042385993930805828
21033650 10 15122690092948640546
21285901 2 12535354489062946834
21365058 113 18267598918500123854
21503847 285 18335132103620032144
21792934 111 17675929781934384757
22122407 14 18131081420033588745
23559900 14 17458069239700342815
3178227 256 18408323268445342250
397830 11 18115598174626791451
474 4 18273492377354049190
4990 188 12679457603495330567
5104073 3 18336816615157548626
54076057 255 18114191843689400852
57359948 33 13039194701485203616
57583515 39 9007067859049403941
57724786 102 18410854403951835668
59755656 520 17988637472352271743
633830 44 18335969969972027542
960060 61 10952052285724138912
9999458 23 18333446552416308622

>  <PUBCHEM_SHAPE_MULTIPOLES>
414.56
17.28
2.71
1.31
13.77
3.05
0.06
3.61
-4.47
-6.64
0.42
0.99
0.07
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
825.874

>  <PUBCHEM_SHAPE_VOLUME>
245.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
