92937
  -OEChem-10101915453D

 46 48  0     0  0  0  0  0  0999 V2000
    0.1171    0.0144    0.8289 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -0.7413    0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    1.4932    0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -0.4638   -0.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -2.8896   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    2.6433   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.5572   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -2.0545    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    2.2432    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -0.1279    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -4.2315   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460    3.4056   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    0.8905   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -2.5614    1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114    2.5942    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -0.4844    1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -2.3643   -2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646    2.2710   -2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689    0.9443   -2.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -4.7384    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430    3.7620    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447    0.5365    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -3.9033    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    3.3561    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -0.1508    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -4.8956   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.7298   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166    1.4271   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -1.9236    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    2.2984    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -1.0313    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -1.4946   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -2.0755   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -3.1116   -3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.1824   -2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987    2.6618   -3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    2.6788   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.2760   -2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    0.0938   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    1.7642   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -5.7831    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    4.3559    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3838    0.7957    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -4.2976    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613    3.6361    2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -0.4289    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 12 21  1  0  0  0  0
 12 27  1  0  0  0  0
 13 22  1  0  0  0  0
 13 28  1  0  0  0  0
 14 23  1  0  0  0  0
 14 29  1  0  0  0  0
 15 24  1  0  0  0  0
 15 30  1  0  0  0  0
 16 25  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92937

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 0.3
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 0.14
19 0.14
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
4 -0.18
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.14
6 -0.14
7 -0.14
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 5 8 11 14 20 23 rings
6 6 9 12 15 21 24 rings
6 7 10 13 16 22 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00016B0900000001

> <PUBCHEM_MMFF94_ENERGY>
77.1522

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18337942463239622379
121448 382 18269818844634024173
12160290 23 18413395336372969045
12553582 1 17979925126717967758
12788726 201 18267280153916358803
13140716 1 18195527227609461667
133893 2 17259889733721166077
13681431 1 17545597215675187961
13955234 65 17547302099102562057
14251757 5 18337664325684647543
17138139 8 17838852115675174245
1813 80 17766855187755201062
20567600 347 17984695615449010125
21033648 29 17974829702494272328
21120745 212 18120952847182114612
21304303 282 18049122701716173044
22956985 138 17468204340786367043
23598288 3 18335145306085957474
238918 7 18198083416662584571
283562 15 18191017001417434658
3380486 145 17409622777469004980
4409770 3 18410570704171145883
59755656 520 18269552733150801236
6086070 43 17904471150290046555
6669772 16 17979638931609051038
6786 2 18196104239449567511
81228 2 18410569621512164323
9981440 41 17344598536508384778

> <PUBCHEM_SHAPE_MULTIPOLES>
500.73
7.68
6.61
2.01
13.34
4.53
0.7
-4.01
-1.74
-12.02
-0.34
-0.09
-0.12
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1061.304

> <PUBCHEM_SHAPE_VOLUME>
281.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$