103826
 OpenBabel05082101313D

 36 35  0  0  1  0  0  0  0  0999 V2000
    2.6358   -0.7487   -0.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    0.8417    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.1380    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -0.5811   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123    0.2201    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   -0.5608   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    0.2311    0.1040 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7933    0.4516    1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    1.4087   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295    1.5710   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996   -0.5369   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.2596   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955   -0.8872    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -1.2879   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -1.5294    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150   -0.8711   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    1.1621   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    0.4550    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -1.4975    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -0.8446   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    0.4429    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -0.4741    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.9933    2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    1.0784    1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    1.1641   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    2.0599   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    2.0567   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    1.4450   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    2.0665   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    2.2648   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -0.8187   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6495   -1.4398    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783   -0.6320    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -1.5158   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939   -2.1907    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005   -0.8936   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  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 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  1  0  0  0
  8 22  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 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103826

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
22
81
41
66
72
38
83
63
49
26
28
11
70
25
74
79
56
50
8
37
52
80
27
64
40
54
23
9
24
16
39
61
62
19
85
21
82
4
68
78
18
73
12
84
15
69
58
20
6
46
48
71
76
44
17
55
7
30
32
43
34
3
14
10
42
5
29
75
59
2
36
33
57
51
77
53
31
47
13
67
65
35
60

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 -0.29
12 0.66
13 -0.3
14 0.06
2 -0.57
3 0.28
31 0.15
32 0.15
33 0.15
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 13 hydrophobe
1 2 acceptor
3 3 8 9 hydrophobe
5 4 5 6 7 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0001959200000016

>  <PUBCHEM_MMFF94_ENERGY>
31.636

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15864072074559136117
11287383 113 18410012169090534123
114248 4 18408322198423121419
117890 112 8935008066294383471
12815109 37 10735879465298670419
12916748 109 18259705609563899993
13081056 2 18410572903020399493
13690532 89 18342459222784041006
14123238 8 18411138047738792031
1420 363 18186807997902400323
14251718 22 17022905674684255691
17802600 8 18186516622815218813
17834072 33 14490478616369681987
17834076 25 11743841361083551679
18186145 218 17676762150041678725
19050596 39 13542457687736083169
1986462 14 18336265661269051277
200 152 17918274233810204755
20645477 70 18060143102936390302
20828058 21 18186517691971502623
2297311 6 18334866004557643509
23402539 116 18410287022018906871
23557571 272 18410295775141475453
26918003 58 15985104124285360095
300161 21 10735879439665821853
42 15 17989208144329096015
4214541 1 18410012109441150253
42788 4 18343022194544517163
4990 188 18187647977114067322
522135 26 18060419127530581930
542803 24 14548738421678800507
7495541 125 17631730585963259355
90127 26 18041286499488407408

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
12.02
1.28
0.94
6.33
0.29
-0.28
-3.27
0.69
0.02
0.24
-0.36
0.12
0.69

>  <PUBCHEM_SHAPE_SELFOVERLAP>
522.185

>  <PUBCHEM_SHAPE_VOLUME>
171.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
