6365449
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -1.5379    0.3654   -0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880    0.7639    0.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    0.2248   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    0.0013   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    0.7413   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654    1.0289   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -1.2644   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -0.3847    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    0.0048    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786   -1.4813    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -0.8807   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0558    0.6573   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    1.8208   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    2.0222   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    1.1546    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -1.5194   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -1.6240    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -1.8464   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -1.0689    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    0.4976    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -0.8857    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -1.9481    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -1.8902   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472   -1.7048    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  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
  9 10  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>
6365449

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
13 0.15
2 -0.57
3 -0.28
4 0.14
5 -0.29
6 0.42
7 0.14
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
006121090000002C

>  <PUBCHEM_MMFF94_ENERGY>
18.8711

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17967817154132076932
10857977 72 18272085028181998129
11062470 55 10519987067118357476
11769659 78 17967524692750394226
12932764 1 17749385975097982844
14325111 11 18411139168725373252
177051 138 18260263053796639194
18342897 69 18334292054765851968
190213 19 17775569732027183252
20211469 26 18337385045647325735
20645464 45 18131638867853905887
20671657 1 18121223344649957620
22485316 2 18113330925293398464
23380061 330 18342173401200226150
23402539 116 18271518733409415677
3248919 1 18201722859599310037
57812782 119 16298100999567636308

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.47
1.24
0.82
1.66
0.3
-0.09
0.75
-1.58
-0.58
0.01
0.25
0.01
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.109

>  <PUBCHEM_SHAPE_VOLUME>
122.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
