6435869
 OpenBabel05082101313D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.6698    0.4990   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -0.5791    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    0.0496    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    0.4591    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -0.9827   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -0.6993   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    0.6842    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605    0.6818   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -0.1126    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -1.3315    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -1.1144   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379    0.5261    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    0.8237   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895    1.2395   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    0.9307    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -2.0217   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -1.5228   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    1.0998    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    1.3363   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    1.6997    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112    0.0626    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    0.2984   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -1.1241    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435869

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
16 0.15
17 0.15
23 0.06
3 0.14
4 0.06
5 -0.29
6 -0.29
7 0.14
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0062341D00000022

>  <PUBCHEM_MMFF94_ENERGY>
5.1788

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410855460144005554
12932764 1 16153973751165597466
13690532 89 11527947854701748388
14123238 8 17894632560728341423
14252887 29 13118279231291797536
14325111 11 18411135865948387002
177051 138 9151177562483496008
17834076 25 18272370866898164044
18342897 14 16081087069436133061
20211469 26 10735876175205859763
20645477 70 17703235009941870830
20719005 15 18412262843839097971
20767249 213 18040997341416298653
20828058 44 10881397634110779948
21119208 17 17275103933490649172
21293036 1 15626220217232161511
22485316 2 17346595288047049054
23402539 116 17632570540170156653
23402655 69 17988637438092213981
366044 4 18413106156657874667
42788 4 18409166614568198373
449060 50 17967254182814601719

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
9.29
0.96
0.63
2.1
0.09
-0.01
-2.79
0.68
-0.45
0.01
0.02
0
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
321.579

>  <PUBCHEM_SHAPE_VOLUME>
115.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
