107272
 OpenBabel05082101313D

 40 40  0  0  1  0  0  0  0  0999 V2000
   -3.4480   -0.5792   -1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -0.3588    0.2750 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8274    1.1251   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -1.2825   -0.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3392    1.4478   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032   -0.8529    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    0.6469    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -0.8934   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    1.4172   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    2.0881    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156   -2.7701    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607    0.0239    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -0.4750    0.2494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3366    0.4628    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -0.3820    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -1.1739   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    2.5194   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    1.2120   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -1.1562   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -1.3849    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    0.8616    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    0.9557    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -1.0226   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -1.8840    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    1.3570   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    2.4313   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    0.7279   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    2.9245    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    2.5761    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    1.6176    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -3.3550   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -2.9462    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -3.1652   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    0.0917    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374    1.0243    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -1.4753    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661    1.4542    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387    0.0828    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435    0.5715    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -0.9219   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  1  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  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  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107272

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
13 0.28
40 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 9 10 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001A30800000022

>  <PUBCHEM_MMFF94_ENERGY>
48.2756

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335419097102223386
10922523 26 18260267404667088453
10980938 120 18411980264850122434
11132069 177 18337659906268769098
11471102 20 18409728465041608005
11680986 33 17906438944962807570
12346645 6 18409171030079376332
12654215 9 18260540113156449588
13132413 78 18272935994579859465
14251717 144 18411693313843064863
15219456 202 18188199923166052285
15442244 35 18125164822972247097
15501101 241 18407758135994159676
15775835 57 18200883967040716177
161256 15 18263364707305148638
16945 1 18408609171005528124
18186145 218 18187366523617487499
20201158 50 18333731303635375682
20339313 130 17822303391692707877
20511035 2 17827929742989233482
20645477 70 18409443657687682199
20871998 22 18195249910435782982
21501502 16 18121505648533497210
22802520 49 17897152533984040053
23388829 49 18343021055898116465
23402539 116 17632856438551705892
23419403 2 17835759120514641496
23557571 272 14979959164632266569
2748010 2 17977654317431251974
528886 8 18338231678148274434
53655031 270 18343305846842904280
581208 293 18411978083207105154
7364860 26 18272095958958435278
81228 2 17679308459599239468

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6
2.2
1.04
6.04
0.59
-0.26
0.51
0.94
-1.54
-0.06
0.31
-0.35
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
546.13

>  <PUBCHEM_SHAPE_VOLUME>
171.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
