121232405
  -OEChem-06192423253D

 57 60  0     1  0  0  0  0  0999 V2000
   -6.0916    1.9020   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    2.7919    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    0.2658   -1.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -2.1430    0.3001 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.4166   -4.4799    0.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245    0.0412    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299    2.1254   -0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894    0.4541    0.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -2.6906   -0.9333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3517   -3.0582    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -3.4769   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -1.0193    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -3.8282    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -3.5593   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    0.2755    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -0.0816    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -1.2102    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771    1.2004    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    1.4074    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681    1.4216   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -1.0536    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    3.5541   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    1.6588    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.5225    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8332   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489    2.0940    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    0.7154   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    1.9761    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504    1.2868    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913    1.0746   -2.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -1.8680   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -3.7584    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -2.4954    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -3.9756   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -2.7830   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -3.1505    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -4.5880    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -4.9719    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -2.9665   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -3.9926   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -4.3819   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   -2.2013    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    2.4269    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -0.4035    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4402   -1.6224    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3669   -1.6998   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5849   -0.6758   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    3.8137   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    3.8896    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277    4.0483   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    2.6317    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    0.1786   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573    2.4204    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296    1.1946    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    0.4925   -3.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658    1.3484   -3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    1.9759   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 23  2  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 44  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121232405

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
26
25
36
5
17
35
29
8
39
28
33
38
10
15
9
13
34
18
32
37
20
3
14
6
19
27
16
31
11
4
24
41
21
23
22
7
12
2
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 0.37
11 0.27
12 0.1
13 0.27
15 0.12
16 0.12
17 -0.15
18 0.12
19 -0.15
2 -0.57
20 0.69
21 0.3
22 0.3
23 0.54
24 0.09
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.28
38 0.36
4 -0.84
42 0.15
43 0.15
44 0.37
5 -0.9
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.48
7 -0.48
8 -0.55
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
1 8 donor
5 6 7 16 18 20 rings
6 12 15 16 17 18 19 rings
6 24 25 26 27 28 29 rings
6 4 5 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0739DC1500000001

> <PUBCHEM_MMFF94_ENERGY>
119.5171

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.922

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18266737975352903345
11421498 54 12750973095904805108
11578080 2 17315343736064918511
12156800 1 16054307411881291798
12160290 23 17838080416935751410
12236239 1 17458343073999097676
12422481 6 17678160612863078036
12553582 1 16825596397577322466
12788726 201 17320158819305303010
133893 2 17975154049037037265
13402501 40 18202002165987288376
13617811 41 18334298708314142509
13726171 33 17685252686074471532
14466204 15 18410289207408908344
14790565 3 18409728452452534208
15042514 8 18049722116327468443
15664445 248 17694788419641047471
15927050 60 18412258450040899907
17913733 40 18270135564671185083
20028762 73 18197496431987810871
20197701 30 18413103982908206467
20567600 347 18335423465005264490
20642791 35 18051981315878830263
21033648 29 18129930290951207824
21133410 230 17682441148958928490
21133665 82 18410576168298162522
21781051 124 17897466075202887683
22393880 68 18270690757401862629
22956985 138 17824252705370927202
23366157 5 17970071041505745707
23559900 14 18189065213052738959
3298306 158 18410860957691809414
340366 18 17969222416103172180
3411729 13 18335980849023520003
38695281 34 18272650143131577559
469060 322 18264791964057189129
5265222 85 18265903626020727268
532947 4 18341899550091340942
5385378 56 18338802200171587713
59755656 215 18408603678401629223
6138700 20 18339647729166796710
6669772 16 17989208144487586190
79837 15 18262805184567169339
9981440 41 18333454257202646371

> <PUBCHEM_SHAPE_MULTIPOLES>
574.87
11.31
5.08
1.49
1.72
5.56
-0.71
-10.62
0.6
0.48
0.74
-1.96
0.5
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1239.883

> <PUBCHEM_SHAPE_VOLUME>
315.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
