56926173
  -OEChem-05062402313D

 72 74  0     1  0  0  0  0  0999 V2000
    0.8765    4.5855   -1.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -0.6631   -0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    0.8087   -0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -1.6079    2.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    1.9016    0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    3.4753   -0.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    0.3156    1.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -3.1612    0.7836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    3.3132    0.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0116    4.1125    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.8468   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    5.4468    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -1.0694    0.7108 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7836    1.1805    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185    2.5110    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -1.4373    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    1.1403    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464    6.2293    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -0.3263    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    4.0112   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -1.9427    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352   -0.9599    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010    0.3069    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2314   -1.7847   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968   -4.1934    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -1.8573   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -3.1033   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -4.0436    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3632    0.7488   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1935   -1.3429   -1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -3.2095   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7594   -0.0761   -1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -1.7776   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -4.2618   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -2.9375   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -4.1785   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117    3.4178    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759    3.5705    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    4.2675   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    1.8065   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    6.0507    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    5.2825    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -1.2104   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    1.4189    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    1.4470    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    2.8706    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659    2.4096    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   -1.0352    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -2.5260    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    0.6592    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    5.6741    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924    7.1846    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227    6.4404   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.6133    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621   -0.8472    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386    4.4905   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    4.7497   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916    3.1911   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -3.3517   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1015    0.9593    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -2.7726   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -5.1602    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -4.1606    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -4.6905    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8036    1.7352   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016   -1.9848   -2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -2.5377   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5084    0.2680   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105   -0.8114   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -5.2498   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438   -2.8744   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096   -5.0857   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 40  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 50  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  8 59  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 12 18  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 22  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 29  1  0  0  0  0
 23 60  1  0  0  0  0
 24 30  2  0  0  0  0
 24 61  1  0  0  0  0
 25 28  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  2  0  0  0  0
 27 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 31  2  0  0  0  0
 28 64  1  0  0  0  0
 29 32  2  0  0  0  0
 29 65  1  0  0  0  0
 30 32  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 35  1  0  0  0  0
 33 69  1  0  0  0  0
 34 36  1  0  0  0  0
 34 70  1  0  0  0  0
 35 36  2  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56926173

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
14
20
17
16
9
15
4
35
7
18
25
22
36
34
33
2
5
19
26
6
28
12
23
31
32
30
13
10
11
27
8
3
21
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.57
11 0.57
13 0.36
14 0.27
15 0.36
16 0.14
17 0.57
19 0.28
2 -0.36
20 0.3
21 0.57
22 -0.14
23 -0.15
24 -0.15
25 0.44
26 0.08
27 0.03
28 -0.29
29 -0.15
3 -0.57
30 -0.15
31 -0.18
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
4 -0.57
40 0.36
5 -0.9
50 0.37
59 0.37
6 -0.66
60 0.15
61 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.73
70 0.15
71 0.15
72 0.15
8 -0.73
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 7 donor
1 8 donor
6 22 23 24 29 30 32 rings
6 26 27 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
03649FDD00000001

> <PUBCHEM_MMFF94_ENERGY>
91.6511

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17906465663811873066
10653451 467 18342727551915619496
10675989 125 18410006663560308353
11170278 133 16743663514217077605
11513181 2 18266170811545785669
11621639 179 17536298251900387173
12788726 201 17972602087118853739
1361 2 18339636853934868387
13773456 30 18122900103686010232
14068700 675 17988079976437168730
14681490 219 18264772051961011231
14725015 67 18264475218566106082
15276724 80 17831585276240013559
15324884 4 17897463893127204595
15326921 28 17478600674130054960
15351339 4 17826792538570738763
15400415 2 17836366325843631977
15439362 3 18339358686420670153
15664445 248 18336252496925186067
15968369 26 18044379558851714884
16988056 13 18410293614440265286
17852330 53 8284227101913171997
19311894 1 17835807391710064128
20775438 99 18196355138659892207
21344244 246 18268705194617644031
21987440 362 17976259363973135172
23559900 14 18411139151582427547
4017518 198 17980200013468028260
4353968 344 17978793411763582198
437795 70 18265900142500991591
5085150 59 17620181478949507256
5171179 24 18339637850467884637
532947 4 18337107977417856555
6004065 56 18411978087286333782
6371009 1 18115873997279684818
6608658 132 18122068606929894199
6669772 16 18194964278278720767

> <PUBCHEM_SHAPE_MULTIPOLES>
697.46
13.16
9.21
1.53
15.4
11.13
-0.1
-7.76
6.92
-15.75
-0.34
0.78
-0.67
2.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1445.506

> <PUBCHEM_SHAPE_VOLUME>
393.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$