106770
 OpenBabel05082101313D

 35 35  0  0  1  0  0  0  0  0999 V2000
    0.3598    0.4353   -0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314    0.1071   -0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    1.7768    1.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -0.8094   -0.6907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7894    0.2408   -0.3815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7501   -1.8949   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -1.1915   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.9726    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    1.2674   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -0.9399    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.2708   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.4522    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    0.2854    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    1.3542    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    2.1598   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -0.7539   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -2.7968   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -2.1899    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -1.6780   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -1.2173   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    2.2893   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    1.1293   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    1.2038   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122   -0.7490    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -1.8991    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -0.1783    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -2.2952   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -2.3372    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -3.1613    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    0.8003    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498    0.4745    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239   -0.0359    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    2.5845   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    1.5441   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063    2.9675   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  1  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  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
 14 15  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
M  END
>  <PUBCHEM_COMPOUND_CID>
106770

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
12 -0.29
13 -0.3
14 0.66
15 0.06
2 -0.43
3 -0.57
30 0.15
31 0.15
32 0.15
4 0.28
5 0.42
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001A11200000023

>  <PUBCHEM_MMFF94_ENERGY>
54.0744

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 17822016414762417386
121448 382 12966545600599226412
12423570 1 15522663440662314054
12932764 1 17632026320210436694
13294875 104 17321539384770437619
13296909 8 18268126795254733128
13380536 127 18041853912028451998
13380536 237 18268700636944828983
13693222 7 18342748377109516396
13764800 53 18271257070225200521
14614273 12 18341606031962658607
15076042 46 18041840735163941418
15276787 5 15648457715123487517
15375462 478 18191007101159094810
15775835 57 17917715707731127066
15852999 172 18196066885844440773
16945 1 18271252719576154211
18186145 218 18124880049703694397
19868273 325 18121510299608499999
20082192 1 18261404303589654116
20511035 2 18270966717714677902
20525323 117 18271801354366693711
21501502 16 18338811034518278262
21524375 3 17974858272278172913
21947302 44 17915169131321513840
220403 375 18120077408429775101
230 275 18339645529584001636
23402539 116 18266437954127231599
23419403 2 17548091930639882869
23557571 272 18201433726769912755
2748010 2 18341623555144584807
305870 269 18118390757376748882
5084963 1 18265061227808198181
63268167 104 17691693285686210047
81228 2 18337401521173495755

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
4.42
2.26
1.41
2.19
0.13
0.36
0.66
0.76
-1.59
-0.49
0.53
0.2
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
589.277

>  <PUBCHEM_SHAPE_VOLUME>
172.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
