71925588
  -OEChem-04262400583D

 37 39  0     1  0  0  0  0  0999 V2000
    2.9475   -1.1532    0.5732 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    0.6373   -0.9308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0536    1.1739    1.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131    0.6267   -1.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -1.8826   -0.3132 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6604   -1.3508   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -3.3813    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -1.4126    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -0.7911   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.3552   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342   -0.9149    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.2934   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    0.0754    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    0.1609    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267    0.6579    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    0.6869    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493    0.1564   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    1.8971    0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    1.8417   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    2.5071   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943    1.1138    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -1.7845   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -3.6031    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -3.9683   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893   -3.7310   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -1.4314    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -1.8455    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.7308   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -1.0031    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724    0.1555   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    0.1777    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.7702    2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -0.2515   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    2.3867    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    2.2747   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    3.4729   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8048    1.4982    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  2  0  0  0  0
  3 16  2  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71925588

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.87
11 -0.15
12 -0.15
13 0.41
15 -0.15
16 0.16
17 0.16
18 -0.15
19 0.16
2 -0.62
20 -0.15
21 0.47
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.62
5 0.51
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 cation
1 1 donor
1 2 acceptor
1 3 acceptor
3 3 4 21 cation
6 2 13 15 18 19 20 rings
6 3 4 14 16 17 21 rings
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04497F5400000001

> <PUBCHEM_MMFF94_ENERGY>
72.2279

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 16153974756209180208
10498660 4 16988848310540434504
10554248 39 17344060763959539445
10730089 43 17530969111411432892
12363563 72 9439139658193565328
12403259 118 17970343935222045632
12403259 327 16370722664804107840
12633257 1 17168418372219804664
12670546 177 15626220242912508929
13631057 29 18126274475625211167
13675066 3 17313393288294644247
13955234 65 18336547092906472098
14170010 4 18341891841210704570
1420 369 11097847497634606808
14251764 30 12902086650080646600
14251764 38 18192710042828805757
14251764 75 17972328579391269500
14461889 52 18187933915115888651
14528608 73 17846494842189798549
14739800 52 17774706615657738850
14774955 27 18410854382149600700
14848178 5 11602823557408936473
15188451 53 14418136274827412705
15342168 16 18408886273737108790
15664445 248 14692558932170252586
17349148 13 12324242737349240393
17844677 252 18265900147070207125
1813 80 17627520328682610262
19377110 9 18340209687072423867
193927 3 8574437555522352628
19784866 140 12175627274077230375
19784866 34 18342736355743838498
20157964 124 18409162182731622439
20567600 234 17967536817680493181
20567600 9 18199766777275036252
20626108 58 10737280268803055294
20871999 31 14333139575749492795
21033648 29 17530962441437849061
21452121 103 18187921733796988366
21618674 25 18334856134221994538
22849339 104 15769198553820347941
22950370 63 9511190667476968262
23366157 5 16914271559618214663
23559900 14 17459203901298582902
23569914 152 10516649882336627993
268830 7 18269274561151335721
270888 7 18268146638310355752
2838139 119 18130785667952725592
3472631 163 17774436213260281864
34797466 226 14764050286551948449
351380 3 8070034375924607968
4259306 186 11167949056012334441
44062 13 10087107122780441923
465052 167 8430313571321923761
474 4 18410011048262383770
495365 180 18408608037255981486
4990 188 13614516338267602023
5104073 3 18187088338897053635
543368 44 18060697317073939929
56616090 284 13830139407305979510
573450 72 13262402142219797031
58807428 26 17240479234364075818
59682541 52 17059795364102753748
6034566 193 18118130396533092740
633830 44 18343867701390001598
7970288 3 8430052953118437344
8272917 22 18411983525078765134
960060 61 12031788084694374744

> <PUBCHEM_SHAPE_MULTIPOLES>
412.25
12.47
2.53
1.35
8.19
1.11
-0.03
-10.09
1.34
-3.66
0.02
0.29
-0.22
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
898.042

> <PUBCHEM_SHAPE_VOLUME>
219.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$