77287
 OpenBabel05082101303D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.1662    2.2135    0.3083 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -1.7795    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -1.8001    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -1.7097   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -0.5951   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -1.7119   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -0.5729   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -0.5229    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    0.6447   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519   -0.5696    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    1.9489   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270    0.6108    1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    2.1065    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    1.7372   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -0.9171    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -2.6760    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -1.8319    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -2.7228    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -2.5616   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -0.8011   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.5866   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.3008    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -1.6987   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -2.6482   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -1.4800   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861   -0.6010    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -0.5084    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    0.3959   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177    0.6272   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    0.5932   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -1.4830    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -0.6923   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    2.7772   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    2.0580   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6136    0.5041    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233    0.6260    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    1.4117    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    3.1191    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    1.9527    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    2.6523   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3954    1.2229   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    1.1359   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  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 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77287

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
55
60
72
19
65
45
2
15
66
21
7
17
78
71
49
25
29
54
10
26
73
40
63
56
8
44
9
30
28
14
6
64
34
12
35
57
4
13
75
58
68
50
3
42
23
61
43
38
74
70
16
22
39
69
77
37
20
5
18
36
33
41
62
24
53
11
48
59
51
47
46
32
27
31
76
52

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.46
12 0.23
14 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00012DE700000037

>  <PUBCHEM_MMFF94_ENERGY>
9.3694

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342737412063297633
122479 349 18335988661485096410
12596602 18 15430327961273616116
12633257 1 15719680938781014528
14123255 352 18335984190513428949
14123255 52 18410856563950879946
1420 369 8430315744538172665
14251764 38 17830726561527115397
14848178 5 9079115531496548321
15239154 128 18410857659156711593
15342816 4 11527958837581879918
17834072 32 18340488876693762965
17959699 21 18342461469341873048
193927 3 9367347058688828980
21734292 116 18412828018422834600
23402655 69 18272656787783204686
23403322 49 9439395818548682743
23503958 8 10953729010870848358
23590187 138 18342179934230416785
316301 35 8718010637907519404
54446538 1 18411700984580711459
8199 26 18411983563400830027

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.96
12.47
2.83
1.14
0.38
0.78
-0.07
9.66
0.04
0.25
0.12
-0.36
0.33
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
509.163

>  <PUBCHEM_SHAPE_VOLUME>
191.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
