70549783
  -OEChem-04262403253D

 46 47  0     0  0  0  0  0  0999 V2000
    0.3967    1.8101    1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834   -1.7266   -1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -0.2730    1.4668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1919   -0.5260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651    1.0843    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.3095    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843   -0.1915    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159   -1.0835   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160    1.0889   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -3.2180    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.1661    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    0.2439   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    0.9930    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -0.9176   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    2.5010   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -3.9974   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -4.1296    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    2.2677    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    0.4193   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0251    2.5069   -1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    2.4402    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    1.5172   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    1.4943   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088    1.7578    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -0.6824    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -0.9962   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889    0.6832    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    0.4311   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    0.2060    2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -2.8007    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -2.5264   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228    2.9190   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7856    3.1543    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -4.7824    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -3.3413   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -4.4731   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -4.9382    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -3.5769    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -4.5835   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    3.0018    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -0.2868   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8358    2.1224   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2841    3.5262   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654    1.8891   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005    3.2948    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    1.6520   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 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 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70549783

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.37
11 0.09
12 0.09
13 0.47
14 0.47
18 -0.15
19 -0.15
2 -0.57
21 -0.15
22 -0.15
29 0.4
3 -0.87
31 0.4
4 -0.87
40 0.15
41 0.15
45 0.15
46 0.15
6 0.37
7 0.11
8 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 10 16 17 hydrophobe
6 11 12 18 19 21 22 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0434811700000006

> <PUBCHEM_MMFF94_ENERGY>
56.9865

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261108535547806013
105312 117 18336828692510671644
10688039 33 17690004852485915755
1100329 8 18338804407980443594
11720765 8 17254254749592694541
12661589 4 14618501374317215757
12730499 353 18336553699351552521
12769317 202 18341609270373703181
12788726 201 17829035859965903579
13103583 49 10665502973200757541
13583140 156 17896612850079685440
13955234 65 18046063757979633547
15163728 17 18114479872000494285
15219462 58 17535174872168195208
16945 1 17843155617181687402
17357779 13 17554608770127520023
21033648 29 18409730698435924672
21285901 2 17698455656018190279
21304303 282 18192969716530065439
21641784 216 17471873861584736677
22393880 68 18341611486850803687
2334 1 17697074390656754824
238 59 18200872886030380253
25 1 18202293497533654585
2748010 2 17557724726457048840
495365 180 18264200327615640217
633830 44 17844269362057133225
6442390 28 18335698347665722173
7471813 234 17695618559556892935
81228 2 17763472007725021259

> <PUBCHEM_SHAPE_MULTIPOLES>
431.05
8.87
4.64
1.41
8.7
5.55
0.05
-11.92
-4.47
2.6
-0.14
-0.03
-0.39
1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.988

> <PUBCHEM_SHAPE_VOLUME>
245

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$