6232217
 OpenBabel05082101313D

 33 34  0  0  1  0  0  0  0  0999 V2000
   -3.6335   -0.9291    0.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.9261   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -1.3488   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    0.4686    0.9446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6630    1.0119   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.0860   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268   -1.2336   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914    1.1439    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -0.1968   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.2221   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -0.2228    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.5279    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    1.0702   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -1.2347    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177    1.3593   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504   -0.9457    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638    0.3514   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013    0.5693    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791    2.0674   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321    0.8981   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501    0.0399   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527    0.3937   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971   -1.7282   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -1.9276   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    0.7375    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    2.2228    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    1.1445   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -1.4448    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    1.8902   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -2.2502    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    2.3701   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873   -1.7303    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223    0.5766   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  1  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6232217

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
64
65
8
60
15
35
67
3
62
55
38
66
56
10
59
54
2
49
37
32
45
21
48
40
34
6
29
61
13
24
5
17
53
42
16
46
63
44
4
26
18
19
33
7
22
31
27
43
39
30
23
20
25
57
41
50
36
11
47
28
12
14
9
51
52

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 -0.14
11 0.03
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.43
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 0.28
7 0.28
8 0.28
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
5 1 4 5 6 7 rings
6 11 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
005F189900000040

>  <PUBCHEM_MMFF94_ENERGY>
58.6897

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.327

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17418371398259953363
10680689 15 17022623074425964079
10912923 1 18273497862232683530
11089746 13 18202279221769302864
11315181 36 18273214209412232537
12107183 9 17620479008666879874
12236239 1 18413107255646886302
13167823 11 18413670205885514518
13288520 33 17704069612455388895
13675066 3 17386011680005958386
13911852 28 17901941942902037746
14123238 8 17632295674947374968
14251718 22 17917991711104112404
14528608 73 18411420644013326916
15375358 24 16443064997619182594
15788980 27 17458065966850483724
17834072 33 18341611542468983382
17834076 25 14707208807580805097
17844677 252 18113341898914085460
19489759 90 16917349216690473971
200 152 18343297072351124005
20300324 65 17917711314285473393
20645477 70 18334854979429913622
21033648 29 17749657554322831493
22646028 1 18343863316317659950
22854114 59 18040155110892552000
23402539 116 18131066021990061341
23402655 69 18409448111647532102
23557571 272 15841565049931947481
23559900 14 18271799163901835072
29717793 49 18131634452817410436
300161 21 18408880728702285800
3545911 37 18335424582118299724
4214541 1 18410856563950587626
42788 4 18407477760655566782
5104073 3 18409450301690392290
542803 24 17703792518113256896
7495541 125 17489300919395803136
77779 3 18410295813421355074
90127 26 17240485805711420108

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
13.36
1.38
0.92
5.4
0.03
0.02
-0.54
1.07
0.14
-0.03
-0.94
-0.08
-0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
697.799

>  <PUBCHEM_SHAPE_VOLUME>
186.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
