101330
 OpenBabel05082101313D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.5064    0.9626    0.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443    0.6384   -2.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -2.0066   -0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    0.6694   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -0.8236   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360    1.1110    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -1.2055   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990    0.7293    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -0.7622    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776    0.6476   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.3035   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -1.0042    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    1.3218   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -1.3064    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    1.0194    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782   -0.2946    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    1.2474   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   -1.4023    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -1.1305   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    2.1946    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    0.6581    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774   -2.2903   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -0.7427   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    1.3070    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    0.9959    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081   -0.9885    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758   -1.3357    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    2.3471   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -2.3256    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    1.8072    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518   -0.5299    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -2.8448    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101330

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.63
11 0.09
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
6 11 12 13 14 15 16 rings
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
00018BD20000000F

>  <PUBCHEM_MMFF94_ENERGY>
38.0976

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13254798980384935227
11132069 177 18343015584146704522
11543360 7 8070018969760560713
12251169 10 18343584023073715289
12363563 72 16443068291853921109
12707595 3 15647060377604651429
13296908 3 17167857547758165277
13549 16 8142089770880835680
13675066 3 18186811253477022185
13693222 15 18260263044895416216
14252887 29 17675925395743822024
14289901 80 18343865510929962617
14341114 328 18060142067284483761
14445660 50 18273218581957984729
15375462 189 18412824702744167433
15501101 241 18187081754537978540
15536298 74 18272093759887720054
17834072 14 17458054971866094509
1813 80 17458354004526680148
19050596 39 18342739619708058377
200 152 18342444968309636967
20279233 1 16660362593139605657
20361792 2 16805609157073789829
20645477 70 18115012039844105727
20671657 53 15502374530119692796
21065198 48 18342739606823078521
22854114 59 18410571794971467880
231179 274 13470690317243764098
23402539 116 17168135728553046964
23559900 14 17488763180389031405
26918003 58 18187362142877166987
276578 36 15769775736894207518
31174 14 18114453522850737260
42 15 18334861606258035217
5104073 3 18411981351497837849
581208 293 18259704514674254576
76465 3 17241028909011214266
81228 2 16444461274165254037
9709674 26 18411707586199010275
9882013 296 18273214213833702795

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
8.64
1.58
1.11
2.22
0.36
-0.32
0.46
2.98
-0.24
0.09
0.2
-0.17
-0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
654.43

>  <PUBCHEM_SHAPE_VOLUME>
173.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
