441644
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
    2.7453    0.1969   -0.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -1.2682    0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353    1.1712   -0.6878 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3615    0.5600   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -0.7397   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906    1.5458    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -1.3335   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.2767    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -0.3791    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -0.9530    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -0.3614    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -0.0296    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    1.3140   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    2.0384   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    1.3112   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    0.3393   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -1.4970   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -0.5575    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    1.9190    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    2.3312    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -1.5599   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -2.2823    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    0.5417   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   -0.1108    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560   -0.3927    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    0.5374    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -1.9096    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -1.1705   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445    0.1239    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731   -0.5105    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    1.9120    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    1.1893   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6810    1.8916    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  6  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  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441644

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
3 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
3 4 5 7 hydrophobe
3 9 10 12 hydrophobe
5 1 3 6 8 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0006BD2C0000003E

>  <PUBCHEM_MMFF94_ENERGY>
14.3612

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

>  <PUBCHEM_SHAPE_FINGERPRINT>
10799339 124 18333449841996994203
12500047 106 18058446667736483534
12616999 72 11746934278713159176
128620 24 10303813194204199817
13675066 3 18410854386739902267
13922767 16 18059856172817950177
14178342 30 17975963586233017618
14252887 29 13117999998250890469
15531645 54 18339643326403065271
17834072 8 18341614780816334999
18186145 218 17417826066489038511
18511873 20 18411417332087197739
18915474 69 10231756695483438537
19107657 47 18343023294008555539
20281407 28 13190333595857047591
20281475 54 7997704090455206111
20645477 70 16343717533517100327
20724930 37 16702583822292443182
20871999 31 12103844524145560337
21079973 296 10735864085136691869
212847 35 18412831287087547289
23380061 81 17968100875160470572
23402539 116 16271923792553155025
23402655 69 11743851248346369043
23590187 173 14548744984325674915
328317 168 12607396715254240930
351380 180 17917706890569677713
42 15 18408040710535329987
522135 26 17531247270414804190
53428517 58 13973965424113821927
548570 60 17775565347377368153
58051976 378 9223230741126186627
6430166 295 18411418397687246207

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.24
1.45
1
9.06
0.17
-0.08
0.52
-1.46
0.05
0.01
-0.57
0.18
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
494.654

>  <PUBCHEM_SHAPE_VOLUME>
156.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
