118262
 OpenBabel05082101313D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -0.0305   -0.3925   -0.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -1.2196    1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    1.4911    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300    0.7948   -0.3538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6643    1.8500    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    0.6149   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    0.4066    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -1.3173    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    0.2732   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -2.5012   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    2.4290    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530    0.9425    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    1.4369   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    2.3342    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    2.5738   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -0.1740    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.2650   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    0.9084   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    0.2447    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075    0.0013    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    0.4299   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523   -3.1112   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -2.1834   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -3.1003    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  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 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118262

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
63
48
69
34
72
42
59
58
40
45
54
50
44
25
64
32
51
52
37
36
38
62
66
49
14
4
47
71
46
5
21
67
23
53
27
60
8
41
22
17
43
70
2
61
68
39
18
31
7
19
65
16
33
15
9
56
30
55
6
29
24
57
20
13
10
35
26
11
12
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
19 0.15
2 -0.57
20 0.15
21 0.15
4 0.42
7 -0.29
8 0.66
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0001CDF60000003F

>  <PUBCHEM_MMFF94_ENERGY>
24.9183

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18187077339026534064
12138202 97 18411427210759742982
12423570 1 12407854742342704785
12716758 59 18342452651621026768
13024252 1 17677054658583547016
16945 1 18412538833963321052
18185500 45 16825594688085100777
21040471 1 18410853222677235804
23552423 10 17692528914766218309
23552449 1 18197780105528535628
241688 4 15889961896874459761
29004967 10 11671481396932004252
5084963 1 18269556048570265060
528862 383 17825660050315549434

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.07
2.3
0.92
1.86
1.13
-0.16
-1.02
0.66
-1.38
-0.07
0.01
0.14
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.08

>  <PUBCHEM_SHAPE_VOLUME>
119.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
