108426
 OpenBabel05082101313D

 48 48  0  0  1  0  0  0  0  0999 V2000
    3.3451    0.2440   -0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -1.1606    1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    0.0548   -0.5957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8369   -1.2487   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    1.3843   -0.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4018   -1.1204    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    0.1326    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    1.4033    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913    0.1638    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -2.4921   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -1.5511   -1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    1.3168   -0.4791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8782    1.7621   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    1.3918    0.1710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2537    1.2086   -2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    1.4922    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -0.9582    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   -2.0232   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -0.0118   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    2.2365   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -1.1563    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -1.9804    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -0.7797   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    0.1240    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    2.2976    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    1.4847    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897    0.2096    2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    0.1531    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    2.2764   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -2.5819   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -2.4793    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918   -3.4127   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299   -2.5328   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038   -0.8360   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208   -1.5674   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    1.6271   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057    1.2007   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    2.8199   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    2.2613   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    1.5072   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139    0.2017   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175    1.8916   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    1.3326    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    2.5012    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    0.8130    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -2.1518   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845   -1.7598   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567   -2.9687   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  6  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  1  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  6  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108426

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.28
17 0.66
18 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
3 4 10 11 hydrophobe
6 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0001A78A00000034

>  <PUBCHEM_MMFF94_ENERGY>
76.6934

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17985542488621075624
10922523 26 18334581221886500060
12500047 106 18410564072615267716
12553582 1 18045791340455947229
12592029 89 18119519952193199395
12633257 1 18201995483064979874
128993 33 18409455790563656962
12932764 1 18342463668059394068
13140716 1 18337951190628900672
13296908 3 18040998414720142632
14178342 30 18268145546997571210
14223421 5 18269550714109723992
15775835 57 18270694150230873336
16945 1 18190741036218937780
17804303 29 18268443347050158014
18219364 16 18265337200926514787
18981168 100 18130209541097221000
20442098 301 18409168830950632298
21069387 34 17059200445773519132
21501502 16 18201441406129058134
21524375 3 18123192299513495521
22445834 79 18409174332666685994
2334 1 18408600379043878006
23419403 2 15440119924252137127
23559900 14 18200014236036909576
2748010 2 18334570213874745092
598444 67 18116445751583091147
6992083 37 18334576802302108965
74978 22 18202280282040603968
81228 2 18266176321835754435

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
5.95
2.43
1.61
1.51
0.78
0.01
0.4
-0.66
-0.04
0.31
-0.32
-0.5
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
707.849

>  <PUBCHEM_SHAPE_VOLUME>
213

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
