1738122
 OpenBabel05082101313D

 38 38  0  0  1  0  0  0  0  0999 V2000
   -1.8887    1.4499   -1.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752   -1.3026   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    0.7202    0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    0.1708    0.7545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6019    0.0440    0.4912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1249    1.6886    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -1.2413   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    2.2704   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    1.2740   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -0.4670   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   -1.2111   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3920   -1.0651    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -0.2453   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860   -1.0015    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2102    0.1607   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915   -1.2447   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -0.2785    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    0.2020    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    2.0915    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.0411    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -2.0968    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412   -1.4017   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814    2.2857   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    3.2653   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -0.0765   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -1.5487   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -0.4935   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -2.1826   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   -1.9084    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.1509    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2204   -1.9406    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -0.8824    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    1.0942   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2950    0.3073   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -0.0253   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8337   -2.1419   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236   -1.2280    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082   -0.3653   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  1  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  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 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1738122

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.06
13 0.66
16 0.28
2 -0.43
3 -0.57
5 0.06
8 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 3 acceptor
4 7 11 12 14 hydrophobe
5 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
001A858A00000031

>  <PUBCHEM_MMFF94_ENERGY>
29.0265

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

>  <PUBCHEM_SHAPE_FINGERPRINT>
12011746 2 18334850594415445653
12032990 46 18409731767871491128
12186901 62 17749381534391728559
12553582 1 18336251410061693651
12670546 56 16988846089942057595
12841375 25 18410576188802152268
13288520 33 18410859832478884638
13675066 3 18340767169300063795
14115302 16 17531255005550930834
14251731 8 18187082836917079887
14251764 30 17968388926022781883
15099037 51 18411136944196239935
15527383 91 18060420239452488073
15531645 54 18412545397390572681
15848700 24 18411975888515740207
17804303 29 18410295826427595685
17834072 8 18408036304405163255
18186145 218 16877937299665331383
187816 3 17603590729007501282
19141452 34 18130786797755880311
19784866 140 17968094192397372338
200 152 17846214436385573034
20281475 54 18270962469828387654
20374829 77 18408884031548298506
204376 136 9727633907950039683
20645477 70 18339357582128674543
20871998 22 18411136973907518136
20871999 31 18114464470110295828
21267235 1 18411709772379334530
22182313 1 18264466503623963204
23402539 116 18409164381253867422
23557571 272 18338803316852281596
23559900 14 18334294301566348314
2748010 2 18265309833263477660
2871803 45 18335421240602582218
328317 168 8862942762478676067
4463277 17 18409451396733108448
5104073 3 18129092330737471498
68521 5 18259985938048346741
7364860 26 18124314062686421592
83771 10 18413672417682570874

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
9.85
1.9
0.89
0.19
0.8
0.04
-5.25
-0.54
0.34
-0.16
-0.21
0.09
0.85

>  <PUBCHEM_SHAPE_SELFOVERLAP>
614.906

>  <PUBCHEM_SHAPE_VOLUME>
187.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
