3033030
 OpenBabel05082101313D

 28 27  0  0  1  0  0  0  0  0999 V2000
   -4.8998    0.5606   -0.2951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -0.1753   -0.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0033   -0.1348    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -0.8147   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    0.6025    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -1.6312   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -0.7618    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.1946   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286    0.5767    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    0.1904    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    1.3930   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.2930   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    0.9147    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -0.6045    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -0.3815   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -1.8763   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    1.6446    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    0.1902    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -2.1958    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -2.1400   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013   -1.7033   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -1.5980    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    1.0650    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488   -0.7035    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    0.2098   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    2.3115   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    1.3667   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    1.4831   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3033030

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
64
46
63
41
62
39
65
88
13
44
71
77
9
49
69
27
67
81
52
75
80
38
72
56
60
18
1
30
51
74
76
23
2
78
35
84
31
61
85
73
57
34
86
20
8
47
58
33
17
54
79
87
66
28
82
24
50
6
29
25
59
68
48
32
70
37
55
5
45
53
83
4
10
21
36
16
7
42
43
26
40
12
14
19
22
15
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
10 0.14
11 0.14
22 0.15
4 0.14
5 0.2
7 -0.29
8 -0.28
9 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
3 8 10 11 hydrophobe
5 2 3 4 5 7 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>
002E47C60000002E

>  <PUBCHEM_MMFF94_ENERGY>
11.5773

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.349

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411981351492614107
114248 4 15410890764642016641
12251169 10 18259702294244708390
12616999 72 12823297905723134796
12932764 1 16515675680645383194
13380535 76 18272373061695498487
14252887 29 12035445022014397112
14897335 6 18342739602438726087
15477762 27 11743840261883088906
17802600 8 18409444773973146504
17834072 8 18131359583764314118
190213 19 18343026587895088978
20279233 1 16343707646829432006
20645477 56 18272088313879393898
20645477 70 15051463674003743660
20711983 171 18339928220347726214
20767249 213 18410853274042744097
20767249 442 18131066039396595506
21119208 17 18342179959905183940
21293036 1 15482670173611194370
22169311 14 16660369198773141000
22485316 2 9439396909085351513
23402539 116 18343292661462052213
23402655 69 17632292320762831969
42 15 15213018237044565344
449060 50 18411705382901412199

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
9.33
1.25
0.82
1.4
0.19
-0.01
-2.93
0.44
0.09
-0.23
-0.27
-0.1
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
407.47

>  <PUBCHEM_SHAPE_VOLUME>
138.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
