10471670
  -OEChem-05052413263D

 46 49  0     0  0  0  0  0  0999 V2000
   -0.8973    2.7393   -0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -0.4266    0.7145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -1.6314    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    0.6640    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    1.5996   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    1.0101    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -2.6811    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -0.2132    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622   -3.9477    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    1.6085    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    0.8914   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    2.8228   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    0.9059    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.0643   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    2.1119   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    3.0642   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -5.0123   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.5841    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    1.1054    1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589   -0.1479   -1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -0.3721    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415    0.4674    2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348   -1.4258   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -0.9874   -2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -1.6250   -1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -1.3609    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -2.0223    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -2.2726   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -2.9291   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -0.9655    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714   -3.7087    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046   -4.3502    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    0.1557    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    3.5833   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    2.3198   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880    4.0059   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427   -5.9088   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -5.2977   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -4.6529   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379    1.7570    2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800    0.3314   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1686   -0.8605    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    0.6229    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5259   -1.9345   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -1.1429   -3.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   -2.2784   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10471670

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
56
38
20
6
44
17
33
47
7
48
41
25
15
30
54
46
43
26
39
23
32
12
50
8
22
55
21
28
24
37
27
18
42
19
52
29
16
40
35
53
10
49
5
14
51
45
13
31
9
34
11
36
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.57
11 -0.15
12 -0.15
13 0.09
15 -0.15
16 -0.15
19 -0.15
2 0.05
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 0.26
30 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
6 -0.09
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 17 hydrophobe
1 2 cation
5 2 4 5 6 8 rings
6 13 14 18 19 21 22 rings
6 14 18 20 23 24 25 rings
6 4 5 11 12 15 16 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>
009FC8F600000002

> <PUBCHEM_MMFF94_ENERGY>
65.01

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.642

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18129922534678179527
11069576 57 18270096007442659862
11135926 11 18335139847182381150
11488393 25 18186798059479959138
11991303 11 17390522036555902412
12107183 9 17908438956688014873
12236239 1 18129391552176429921
12788726 201 17775293802560250779
13009979 54 17987796298390207010
13383661 66 17474972289653032022
13911987 19 17825676822005280260
14114206 34 17099751439997919314
14844126 61 17037531077915489586
15842332 3 18202570561726606497
17138139 8 17624958813964986135
17349148 13 18335127731106305712
1813 80 18125451804319122862
19319366 153 18054777649037551966
200 152 18335980982046771201
20028762 73 18341610473581549438
20101258 96 17903929850975678818
20511986 3 18201435913362265729
20645477 70 18113610222679557136
20693207 138 17313116210942543011
21054139 6 18198619024605947974
235170 7 17458615757187796767
23557571 272 15864346991252576781
23566358 27 18337967700747112194
23598288 3 18131073675854313641
4280585 95 17902212431146351930
5265222 85 15625391297757422476
602551 16 16486701379968064189
6669772 16 18337967800375191054
70251023 43 18263072241544265283

> <PUBCHEM_SHAPE_MULTIPOLES>
503.64
9.98
4.44
1.84
2.38
5.28
-0.09
3.81
-1
-8.89
-0.91
2.79
0.22
-2.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1118.194

> <PUBCHEM_SHAPE_VOLUME>
271.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$