100941
 OpenBabel05082101313D

 45 48  0  0  1  0  0  0  0  0999 V2000
    2.1161    0.8134   -0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    0.7507    0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    0.4685    0.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9759   -0.8475   -0.1755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6632   -0.4105    1.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3429    1.5940   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    0.7020   -0.6333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9691   -0.5666   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    0.1075    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217   -2.0294   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    0.6449    1.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3677   -1.6557    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -0.7279    1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    2.7880    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    2.0939   -1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -2.5058   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -3.2189    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    1.4960    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413    0.5034   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -0.8921    2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989    1.1891   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -1.3782   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.3518   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083    0.8466    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -0.7029    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    1.1644    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295   -1.3300   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -2.5831    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -1.2044    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -0.5942    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    3.4191    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    2.4924    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    3.4105    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    2.4947   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    2.9099   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    1.3100   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.6919   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -3.3238   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -2.8720   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -4.1142    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -3.0052    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -3.4681    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.6914    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    2.4795    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -0.0122   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  6  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 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  1  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
100941

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.09
11 0.09
18 0.28
19 0.66
2 -0.57
20 0.1
3 -0.19
4 -0.19
45 0.06
5 -0.19
6 0.09
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
3 10 16 17 hydrophobe
3 6 14 15 hydrophobe
7 3 4 5 10 11 12 13 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
00018A4D00000024

>  <PUBCHEM_MMFF94_ENERGY>
92.2124

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.535

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18263650562810878037
10948715 1 18338804398772732708
11578080 2 16445036280307808615
12011746 2 18262804111279116475
12423570 1 14018246348015251203
12592029 89 18336555919280043002
13024252 1 15141236684844580161
13140716 1 18122061172335587240
13172582 1 18264212585162269641
14181834 199 17192313791732158119
144361 1 18338791226118286511
14614273 12 18188205394928377365
14817 1 16547419719126081099
15001771 113 17186163604886123195
15309172 13 18411420604904914657
15775835 57 18412261735721691908
16945 1 18409441522550476273
18981168 100 17389392510916219501
19868273 325 18046905158582758914
20511035 2 17480282484327247881
20645476 183 17968083270179220834
21330990 113 17907623337639442675
21501502 16 18122623860333049833
22344851 341 18051427170597835787
22802520 49 18055073426439623394
22889148 1 18051940836028279004
2334 1 17689430907510636080
23419403 2 17186220384148152435
23493267 7 17530956986608077209
2748010 2 18265046925466921088
430814 3 18114176441145301642
5845 1 10479736682056388819
81228 2 17765418134410145403
90525 40 18337951195150876828

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
4.12
3.01
1.44
3.17
1.22
0.18
-2.06
0.28
-0.28
0.32
-0.06
0.15
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
829.375

>  <PUBCHEM_SHAPE_VOLUME>
212.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
