70396338
  -OEChem-05072417203D

 44 45  0     0  0  0  0  0  0999 V2000
    1.4974    1.3426    0.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    0.4177   -0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194    1.8803   -1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330    0.6683   -0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482    0.7144    1.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484    2.1622    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    2.8915    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    1.5952   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591   -0.8432    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    0.4919    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332    2.0052   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -1.3909    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -1.6705   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471    0.8698    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    0.9997    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    0.1725   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020   -1.1626   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -1.9236   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -1.3855    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -2.4511   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -1.9128    1.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -2.4455    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850   -0.2979   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9381   -0.7278   -2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073    2.8562    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157    1.3490    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    3.7438   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181    3.3117    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    0.8785   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    2.4109   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.7161   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447    2.0410    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -1.8120   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -1.9305   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -0.9832    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -2.8623   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -1.9086    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -2.8534    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902   -1.1803   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1071    0.3513   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8745   -1.2793   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189   -1.3635   -2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    0.1429   -2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605    1.6067   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 44  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70396338

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.23
10 0.08
11 0.66
13 -0.15
14 0.66
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.28
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.53
44 0.45
5 -0.57
7 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 donor
1 5 acceptor
6 12 18 19 20 21 22 rings
6 9 10 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043229B200000001

> <PUBCHEM_MMFF94_ENERGY>
56.6261

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18409738360757469614
11578080 2 17058919155802383250
11961588 58 17822286915849779776
12011746 2 18335419071390416181
12596599 1 17631462168040504213
13032168 30 18200037218159147041
13583140 156 16515692164476755561
14787075 74 18410855442959115149
14931854 50 18409161095967733943
15209289 33 18271813371543036289
17357779 13 18341056293122989458
173720 79 17967801752817054192
17492 54 18334006190622546217
19591789 44 18122350073479654666
20028762 73 18060129916838406135
20775438 99 17267464681932290447
221357 26 18341887502955606063
22393880 68 18265038151307951013
23559900 14 18340772662817170472
2871803 45 18335979753564655869
484989 97 18119527885225440975

> <PUBCHEM_SHAPE_MULTIPOLES>
464.56
10.23
3.03
1.47
3.62
0.37
-0.13
0.02
6
0.53
-0.61
1.32
-0.44
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.717

> <PUBCHEM_SHAPE_VOLUME>
259.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$