100938
 OpenBabel05082101313D

 48 51  0  0  1  0  0  0  0  0999 V2000
    3.0692   -0.3642   -0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -0.1259    1.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007   -0.4862    0.0485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7434    0.5023    0.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2449   -0.1841    1.3755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1852   -1.8175   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -1.6087    0.2271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0296   -0.1952   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -1.2798    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    1.9643   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    0.0527   -0.3959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1402    2.4075    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434    1.4675    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -3.0722    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -1.9053   -1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    2.2315   -1.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    2.8182    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -0.8702   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -0.0263    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617    0.4915   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    0.3118    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344   -2.4045    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -0.1566   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    0.1825    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.9010    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   -2.1143    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    0.1368   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    2.5142    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    3.4148    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    1.9630   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    1.3939    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617   -2.9214    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -3.9087    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264   -3.4022   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -2.0884   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111   -2.7264   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -0.9853   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    1.9930   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    1.6336   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    3.2861   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    2.6260    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930    2.5985    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    3.8882    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.8589   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -1.0083    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    1.3848   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229   -0.2836   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    0.7592    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  6  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  6  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
100938

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.09
11 0.09
18 0.28
19 0.66
2 -0.57
20 0.06
21 0.1
3 -0.19
4 -0.19
5 -0.19
6 0.09
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
3 10 16 17 hydrophobe
3 6 14 15 hydrophobe
7 3 4 5 10 11 12 13 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00018A4A0000001D

>  <PUBCHEM_MMFF94_ENERGY>
86.3643

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.536

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18056194666317440925
10948715 1 17981609269267188365
10989021 7 18126000717944380582
11132069 177 18131067190727496562
11315181 36 18040715879688324192
11578080 2 17487318581493591169
12173636 292 18198340650321850948
12403814 3 18410862100179250146
12423570 1 16403074364327358311
12553582 1 18266457788259739506
13024252 1 17458344156515050339
13027679 85 18341896354445768713
13140716 1 18122631814238059282
13583140 156 16661213529261971704
14142880 1 18339365158535757441
14614273 12 18188489052011802789
16752209 62 18409724050084253034
16945 1 18410859824442740611
18927931 339 18409172130224351198
20510252 161 18343025454171533064
21029758 27 18189627213907876395
21524375 3 17976813199298883657
22182313 1 18127430972224319015
22907989 373 18259977171883115012
2306618 200 18131073718592412250
2334 1 17763182840203049702
23402539 116 18412257355213908799
23419403 2 16482711312695611239
23557571 272 18201168702135092116
23559900 14 18198626528420398174
23728640 28 18410285887551753570
2748010 2 18125456219059862239
559249 180 18044084667193782418
6992083 37 17985842642305353635
81228 2 18334862705400573241

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
6.2
3.03
1.36
11.93
0.5
-0.17
0.47
0.41
-2.56
-0.36
-0.5
-0.24
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
867.346

>  <PUBCHEM_SHAPE_VOLUME>
226.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
