70946837
  -OEChem-05102404183D

 33 33  0     0  0  0  0  0  0999 V2000
    3.4064   -0.4554   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    2.0067   -0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -2.4657    0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650   -0.9224    0.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.4920   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -0.2657   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    0.0445   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    0.8285   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   -0.1446   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930   -0.2879   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.9537    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -0.6062   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.6354    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    0.7233    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    0.4873    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928   -1.4131    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493    0.3896   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261   -0.8763   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330    0.6812   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.6498   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317    1.5556    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -1.2129   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.9912    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274    0.0883    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383    0.9247   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    1.6776    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    1.5180    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759    0.2429    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -1.6367    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    1.1097    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    0.5648   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -3.1634    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0339   -0.9527   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  2  3  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70946837

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.28
16 -0.07
17 0.28
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
29 0.15
3 -0.53
32 0.45
33 0.4
4 -0.68
5 0.09
6 -0.12
7 0.14
8 0.47
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 donor
1 4 acceptor
1 4 donor
6 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
043A901500000001

> <PUBCHEM_MMFF94_ENERGY>
48.8502

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18201427087019238819
11045977 3 18341610464411041352
11401426 45 14562529583151668372
12236239 1 16950280693669864897
124424 183 18272649065131332507
13167823 11 18260263036933450210
13288520 33 18259985976428498726
13675066 3 18131345324367278928
13760787 19 18187359917978800970
13862211 1 17418087715996885974
14251764 18 18059859459317251313
14341114 176 18408044013565790088
15375358 24 18201721743403574671
17834072 33 17822014241899368948
17834076 25 18410011031235456469
18186145 218 13768208349735450647
200 152 16702297954107403821
20279233 1 18273220802661811543
20645477 70 17131275636609074086
20681677 155 17894347783159137915
21682296 61 17202498697454197518
23035841 295 18187082845306586954
23402539 116 18186236251201660127
23402655 69 13190324774142051207
23557571 272 18341052917453320436
23559900 14 18335696182754518872
26918003 58 18343302569608647610
5104073 3 18339642355455672536

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
11.85
1.46
0.96
9.72
0.36
0.07
1.06
-0.66
-1.49
-0.28
-0.11
0.09
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.083

> <PUBCHEM_SHAPE_VOLUME>
187.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$