94569
 OpenBabel05082101313D

 35 35  0  0  1  0  0  0  0  0999 V2000
   -0.5714    1.3121    0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -0.8944    0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    0.6817   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -0.5818    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -1.5453    0.6997 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0787    0.4406    1.2598 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4684    0.9981    1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    0.3733   -1.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    1.7114   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072    1.0226    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034   -2.7649   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -0.3849   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669   -0.3686   -1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -1.0919   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -0.2644    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090   -1.9037    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832    0.4438    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    0.3904    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.0218    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.3153   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -0.0596   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    1.2876   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222    1.3195   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    2.0088    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280    2.6285   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448    1.6697   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    1.4618    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -2.4848   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -3.4236    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   -3.3347   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -0.8452   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.0443    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    0.0372   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    0.2424   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -1.3837   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 17  1  1  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  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
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94569

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
87
60
98
13
91
34
95
61
94
45
88
31
54
90
72
46
50
83
93
51
86
37
82
19
33
80
29
56
25
24
79
84
81
70
63
3
74
64
48
66
23
57
69
92
10
59
89
67
75
26
97
53
49
12
42
47
96
58
38
85
8
78
40
55
39
76
11
77
43
1
52
71
41
16
9
65
4
68
28
20
35
73
14
21
44
15
2
7
18
6
30
62
27
22
17
36
32

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.28
5 0.28
6 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 3 8 9 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000171690000003C

>  <PUBCHEM_MMFF94_ENERGY>
37.6259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.405

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17974263457598528771
11127187 94 18199490829942114022
11129358 1 10251293754087952623
12138202 97 18339063995402055492
12423570 1 14380910409866061051
12716758 59 18411132545706331384
12808571 1 16443351948816338912
13024252 1 14852183882442671762
13380535 239 18048875496447190116
13898156 1 17024002999983598896
14817 1 15039027909182051106
15775835 57 17095527266563300980
16945 1 18114740546529211387
17834069 17 13695587737172304584
17954114 43 17977636772052076303
19837323 101 18335126597013211169
20201158 50 18060143132895328246
20511035 2 17536277411710828571
20645476 183 17603868871042143522
20653085 51 17531544082993931604
20711985 344 18116145760754428243
21922407 69 15141227815700119481
22713034 7 16701461319989432294
22802520 49 18272367598496864072
23557571 272 17973438003691800568
23559900 14 18342171130307167402
25 1 18195810656864980337
2748010 2 18341042016656862025
369184 2 12823297866540557648
430814 3 17095808702711134868
535629 181 16951701378847063694
5845 1 11119635153936502827
598444 67 18271260364517941887
81228 2 18118392084890746187

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.04
2.07
1.54
2.57
1.25
0.31
-0.7
1.62
-1.21
-0.07
0.54
-0.24
0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
495.241

>  <PUBCHEM_SHAPE_VOLUME>
154.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
