107271
 OpenBabel05082101313D

 32 32  0  0  1  0  0  0  0  0999 V2000
   -1.7705   -1.2492   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    0.4285    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   -0.0822    0.3046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1808   -0.6355    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -1.1977   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.9886   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -0.6835   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -0.4021   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.1984    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626   -0.0149    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    2.1854   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.4643    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    0.3993    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -1.3925    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -1.9250    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189   -1.7464   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    1.4106   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    0.5619   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -0.0265   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -1.5502   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -0.9967   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    0.3292   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390    1.1262    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399   -0.5121    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -0.7177    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    0.8533    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    2.0690   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    3.0407   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    2.4881    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644   -0.3716   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    1.1977   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514    0.9377    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  1  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  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 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 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107271

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
4 0.56
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001A30700000031

>  <PUBCHEM_MMFF94_ENERGY>
25.1463

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 16660639678675784684
11062470 55 18040713675584202230
11132069 177 18343016714182032864
124424 183 16805598187648246230
12932764 1 18269000791082456606
13024252 1 17095242501720502671
13214271 11 18335423482205966243
14993402 34 18341324569760216647
15310529 11 15554449557079775686
15775835 57 18272653437418790738
16945 1 18261403225452382607
17846911 113 18333446543382905056
20201158 50 18186237329412563542
20525323 117 18262234422083735388
20528008 55 18201996629483708762
20645476 183 14189568637613894356
20711983 171 16343711984445662178
21501502 16 18192987115500110146
23402539 116 18261382360506715383
449060 50 17989494025762852426
6333449 129 18337948965836224405
81228 2 18043262235994847924

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.37
1.45
0.96
5.66
0.69
0.02
0.04
0.64
-0.32
-0.27
-0.31
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
450.856

>  <PUBCHEM_SHAPE_VOLUME>
144.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
