62184944
  -OEChem-05092401183D

 37 38  0     0  0  0  0  0  0999 V2000
   -5.5194   -0.5085   -0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -1.6622    0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    0.4321   -0.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707   -1.0745   -0.3550 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353    1.1048    0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    0.1959   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    0.0718    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -0.2774   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    1.2318   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -1.0766    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -0.4769    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    0.9951   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -1.3134    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -0.7674   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -0.2068   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586    1.4269    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3815    0.5863   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636    1.8894    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6717    0.0500    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219   -0.6205   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    1.3780   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    2.2269   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.9290    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185    1.8215   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -2.3062    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -1.8282   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    2.1292    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387    1.2582    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5936    1.1455   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    2.9363    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -2.0709   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3624    0.8639    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4744   -0.5237    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1589   -0.6316   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2550    0.1298   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7878   -1.4591   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381   -0.1923    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62184944

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
5
8
2
15
4
17
16
14
10
6
9
13
7
3
18
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.15
11 0.54
12 -0.15
13 -0.15
14 -0.15
15 0.41
16 -0.15
17 0.28
18 0.16
2 -0.57
20 0.37
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.55
30 0.15
31 0.4
4 -0.87
5 -0.62
6 0.12
7 0.09
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 4 5 15 cation
6 5 7 14 15 16 18 rings
6 6 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03B4DDF000000001

> <PUBCHEM_MMFF94_ENERGY>
73.6933

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 14057010437705716613
10968037 39 18186521003966430831
11315181 36 17988927785943571379
11524674 6 16702301278349249703
12166972 35 18113621191984457116
12236239 1 17775564264771205269
12403259 415 18187353329209130509
12616971 3 17703500077684366733
12730499 353 18334579031432437610
13081056 2 18408880750362011452
13167372 99 18059861636423026753
13533116 47 17917992741648720306
13668630 136 17275389811204705142
14170010 4 18272647970484722264
1420 363 18113057138566565113
14251764 46 18410575080378667619
14341114 176 18409450305780026613
14350574 20 18410855452039458740
14617045 38 18260268533842852939
14933364 13 18409450288958639165
15196674 1 18338232777243144626
17834072 8 18412265030383653174
17834076 25 17167863058533476255
17844677 252 18341618109300483704
200 152 17847059978418476832
20281389 69 18410291415517730113
20645477 70 18201721726382253582
21150785 3 16008754614887414438
21267235 1 18409453574318483277
21315763 28 18343301475088312713
220451 1 16443059513051518835
221357 26 18413387622928645152
22224240 67 8286193930050465708
2297311 6 18333453127441513837
23035841 295 18335420166723296331
23402539 116 17703784829968855493
23536379 177 17775004583388006123
23557571 272 17676486099397647549
23559900 14 18338510945322053296
29717793 49 17561088007787773844
3004659 81 18408884036481322464
328311 84 18408610257764363323
335352 9 18411419526826009871
3545911 37 18260546718942790231
4073 2 18187367691822472034
4214541 1 18411417297722288572
4463277 17 18409448086104652949
5104073 3 18337386153353074555
542803 24 17846498140940836273
54446538 1 18131071519627568553
59755656 215 18334577910651779374
59755656 520 17458340862106849531

> <PUBCHEM_SHAPE_MULTIPOLES>
384.91
18.28
1.49
0.7
6.39
0.23
0
-0.59
0.41
-0.94
-0.1
0.11
0.03
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
812.008

> <PUBCHEM_SHAPE_VOLUME>
214.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$