108313
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
    5.0191   -1.3040    0.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895    0.6163   -0.6181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6821    0.7836   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469   -0.5078   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -0.3455    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    1.9576   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   -0.3006   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   -0.5370    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -1.1509   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    0.7371    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -0.9589   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    0.9291    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    0.0810    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    0.2021   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    1.2378    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621    1.5105   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -0.9679   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -1.2225    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.0294    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -1.3373    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    1.9014   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    2.3539    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    2.6964   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -1.9650   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    1.4091    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -0.0166   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277   -1.6197   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.7356    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.2296    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  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 14  1  6  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108313

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
24 0.15
25 0.15
26 0.06
27 0.15
28 0.15
29 0.15
4 0.14
5 0.06
7 -0.14
8 0.45
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001A7190000002B

>  <PUBCHEM_MMFF94_ENERGY>
30.6703

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.328

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272366490622135487
10465860 250 17418089910218726690
11132069 177 17775011167525540981
12162725 195 18343588464122646949
12251169 10 18413672396223565198
12616999 72 12973598924657509312
12916754 54 18187925127222059551
12932764 1 16081641278999173057
13167823 11 18410855490246005230
13675066 3 17632577136981330550
14144814 61 18340774826868127589
15669948 3 17845655996432571711
17041 49 18342742914111835792
17834072 33 18412265077623070668
17862501 102 18342453746558398203
1813 80 18041289751400876894
18186145 218 17168139070005948321
19026448 5 18340771532475217845
19050596 39 18272937136966800267
19107657 47 18187082862454898389
19422 9 18410857706433039430
200 152 18411130355663439551
20279233 1 15698002941805400229
20645477 70 17894345596957746634
20871999 31 12468642733164410491
21728266 224 17703213101150202399
2255824 54 18187932819788048524
22646028 1 18411698794263272654
23048698 100 18334015029180198020
2306618 200 18411696544307532213
23402539 116 17774994679420463461
23532345 12 18343302556955984056
23557571 272 16486990486996190616
23559900 14 17131289973304970460
23590187 198 18342457015207988454
2838139 119 18115579345828464661
42 15 18343864403118569642
449060 50 12031786993545736990
474 4 17901388114973713436
4990 188 12901546815361195082
5104073 3 18271250520684729355
573450 72 18201717353619995987
9981440 41 17401199466239392064

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
9.81
1.43
0.9
4.44
0.3
0.03
-2.04
1.64
0.71
-0.1
-0.04
0.04
-1.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
522.604

>  <PUBCHEM_SHAPE_VOLUME>
154.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
