112030
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -0.2795   -1.4505    0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239   -0.4891   -0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    1.6465    0.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    0.1199    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    0.6392   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -0.0695    0.6093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9749   -1.3697   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696    0.9222   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    0.4921    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325   -0.1006   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -0.3406    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    0.2739    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526    1.7147    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.5321   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    0.0268    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -1.6481   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -1.6314   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -1.9938    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    0.7906   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789    0.6060   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    1.9909   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.8930    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.7304   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    0.9396   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -0.1071   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    0.2757    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768   -1.3846    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  1  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112030

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
40
18
60
43
1
15
62
39
42
8
45
55
22
46
50
31
9
30
37
53
58
32
61
14
16
28
26
35
44
13
48
17
52
38
5
63
41
23
19
36
12
24
29
27
3
64
10
56
6
20
21
11
34
51
49
25
47
7
2
54
59
33
57

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
10 0.28
2 -0.43
22 0.4
3 -0.57
6 0.34
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 3 acceptor
3 4 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0001B59E00000012

>  <PUBCHEM_MMFF94_ENERGY>
13.9098

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16487257660095503612
11062470 55 15482671264664749880
11401426 45 18411975849866283280
12897270 3 18410290311642134325
12932764 1 17894620466258814969
14325111 11 18409730702846280177
15775835 57 18113899334203013479
18186145 218 18343308071382781880
190213 19 17632861918787316980
20201158 50 18202006512103412126
20279233 1 18060139829643471535
20645477 70 17632017425217207054
20653085 51 18187933923288896329
20711985 327 14045740438993950299
21293036 1 18410578379161516324
22485316 2 18410290302915095138
23402539 116 18333724711208469780
23402655 69 18411982446698991685
23559900 14 18413672401283429902
3248919 1 17275114941713355417
57812782 119 18059856168465032052
93112 12 18412543232342135157

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
7.05
1.29
0.77
1.43
0.08
0.05
0.12
0.99
-0.57
-0.06
0.16
-0.02
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.328

>  <PUBCHEM_SHAPE_VOLUME>
131.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
