536987
 OpenBabel05082101313D

 39 38  0  0  1  0  0  0  0  0999 V2000
    2.8274   -0.8638    1.5580 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -0.5681   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.9640    1.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -0.7722   -0.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6199    0.6647   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -1.8019   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    1.7524   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -1.8609   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    1.3888    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    0.4381    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    1.1512    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    0.5810   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904    1.4957   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -0.2493    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465   -0.3917   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988   -1.0551   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    0.9837   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.6790   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -1.5762   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -2.7994   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    1.8553    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    2.7159   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -2.5559   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -2.2444    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    2.4277    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    1.2566    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    0.6716    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -0.6003    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.8374    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    1.3800   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119    1.6062   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751    0.3718   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    1.3625   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898    0.6120   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057    2.3497   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932   -0.2424    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570   -1.4278   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324   -0.2170   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350   -0.2699   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 36  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  6  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
536987

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
11 0.06
14 0.66
2 -0.43
3 -0.57
36 0.18
4 0.23
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 15 hydrophobe
1 3 acceptor
4 9 10 11 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0008319B00000037

>  <PUBCHEM_MMFF94_ENERGY>
16.1147

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11140007 195 14635141271020569842
11543360 7 18202563956330519167
11759241 127 18341331106774346325
11961588 58 18199459047321487904
12403259 415 17458635466987734037
12500047 106 16371017303343897442
12616999 72 17918273143104906334
12892183 10 7925039570283183253
13583140 156 17240486939751357705
13675066 3 15574720174976914817
14123255 52 18341620373259646376
14178342 30 15936987356259463554
14251717 144 18341611490660396045
14251732 14 16629963351579308613
14251757 5 17629752629175752655
14251758 9 7997706310853188123
14251764 18 11602826795961502597
14251764 30 14548452596153427453
14251764 38 17676480601724185549
14289901 80 18058734594001654907
15501527 24 18131346453537645765
17834072 32 18194133030308727164
17959699 21 18191019011546966653
18186145 218 17822867372490806827
18915474 69 17774999055818045463
212916 134 14923939046812347057
21524375 3 18412830205087909702
21639500 275 18411417297727537461
22096605 113 18341619191547274674
231179 274 17968101936613517436
23402655 69 18129667391886983785
23559900 14 18267024951133414906
23590187 39 12463563002445233445
328317 168 18412546539155846684
3286 77 17417801782612071890
5207 217 18338512062282439351
548570 60 17167859764351823349
57096353 35 17917987270150230533
59345606 63 11169918273185291381
6333272 397 18410862048692630442
633830 44 18264217911232810409
81539 233 18114189648554683300

>  <PUBCHEM_SHAPE_MULTIPOLES>
300.8
9.82
1.9
1.44
4.13
0.09
0.26
-3.79
-3.37
-1.64
-0.14
0.6
0.23
-0.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
545.944

>  <PUBCHEM_SHAPE_VOLUME>
193.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
