16237
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.7130   -0.3762    0.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319    1.8175    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -0.2918    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287    1.0382    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -0.1607    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -0.9845    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.7814   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    0.9110    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -0.8635    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    0.9022   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    0.0798   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -1.0758   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -1.7776   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997   -0.6552    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -1.0573   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    1.8009    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    1.3917   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -1.7242    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    1.4280   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -1.5045    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    1.6323   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506   -1.8059    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -0.3920   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895    0.1729   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188   -2.3272   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -1.0659   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -2.4975   -0.8096 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  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16237

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 0.28
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
24 0.15
3 0.14
4 0.06
5 -0.14
6 -0.15
7 -0.15
8 0.66
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 5 6 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00003F6D0000002A

>  <PUBCHEM_MMFF94_ENERGY>
38.5785

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335414634499490243
12500047 106 18059006177484092305
12932764 1 18343586260783273353
13296908 3 16415480458465092302
14144814 61 18040437685275356592
14251717 144 17894629270973465770
14325111 11 18260272932010397432
15669948 3 18342174458057384999
15775835 57 18334583407972307504
17844478 74 15267350616899941458
18186145 218 16588027896406981674
18915474 69 18340204206055902894
19026448 4 17489869323978808464
19050596 39 18334014973498513376
19422 9 18407761425939166770
200 152 18187639228059853207
20279233 1 16845569790451600349
20645477 70 16371274555048067178
21639500 275 17459193052421722500
22169311 21 17489588926696140878
23402539 116 18410008828228470052
23402655 69 18187364294492563788
23557571 272 17918275367850545040
23559900 14 17846499180649995466
23598291 2 18188491259324260359
3082319 5 18334295374569700497
57096353 35 18260837045941965940
58051976 100 18408323268075687173
581208 293 17822291301633855204
603831 33 18336259141012992495
633830 44 17604160241876445054
77492 1 18334575745929772142

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.65
1.56
1
0.07
0.05
-0.16
-0.88
-0.57
-1.27
-0.18
0.08
-0.2
-1.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
517.119

>  <PUBCHEM_SHAPE_VOLUME>
149.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
