64240343
  -OEChem-04192401233D

 37 38  0     1  0  0  0  0  0999 V2000
   -5.9670    0.2706   -0.3471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    1.1421   -1.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -0.5329    0.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    0.5263    0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -0.4758   -0.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8894   -1.2061    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -1.6161    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    0.1939   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864   -0.0598   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -0.3249    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901    0.8980    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    0.8292    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -0.2552   -1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -1.3634   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    1.0823    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    2.0274    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -1.1792   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    0.0437   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -1.1874   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -0.5352    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -2.0605    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -2.5436    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -1.7258    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    0.9778    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -1.0328    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528    1.8281    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035    0.9446    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245    0.3930    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    0.6890   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.9787   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400   -0.6308   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -2.3206   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    2.0364    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    2.7104    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    2.6060    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455    1.6804    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   -1.9969   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  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 18  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64240343

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
8
12
19
28
26
24
17
25
27
20
21
11
5
13
14
18
16
3
9
6
10
7
22
2
15
23
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.12
11 -0.14
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 0.18
2 -0.57
24 0.36
3 -0.48
32 0.15
33 0.15
37 0.15
4 -0.9
5 0.33
7 0.3
8 0.57
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 cation
1 4 donor
3 9 12 13 hydrophobe
5 3 5 6 7 8 rings
6 10 11 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
03D43AD700000004

> <PUBCHEM_MMFF94_ENERGY>
51.0881

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 17632576076382760674
11401426 45 18261108586406119486
12119455 92 16008746918179478074
12236239 1 18334855004898627803
12916748 109 18342179964332013722
13533116 47 18262230028802054378
13760787 5 16950281819521028286
14573314 32 17988650670690949630
15048467 5 18040429972046927469
17834072 33 18413106139266905070
200 152 18335417976421746671
20300324 65 18202284710035737785
20344682 1 16702303446980510205
204376 136 16805328803279053690
20645477 70 15864342511738701194
20681677 155 18413669123812309771
21267235 1 18341057388883014207
22094290 60 17918278636167474912
2297311 6 17989216935895100917
23175994 123 15554450703698900579
23352939 185 17060341850602250856
23402539 116 18273207629554029199
23402655 69 18260542282589616357
23557571 272 17560808697163610321
23559900 14 18202279243048856608
26918003 58 17458347446649721585
296302 2 16515405157597731683
300161 21 18334566937131306567
34797466 226 17704076217899052636
34934 24 18410567371366136391
351380 180 18272086123905249360
3545911 37 18335421266319378559
4072396 5 17167853163166170840
465052 167 13901906730305888292
474 4 17894638066902795172
4990 188 18201443558472182510
542803 24 16370725928467361367
7495541 125 16056591105710250314

> <PUBCHEM_SHAPE_MULTIPOLES>
356.47
11.64
1.53
1.07
3.37
0.18
-0.08
1.48
-2.12
-0.6
0.35
0.85
-0.08
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.841

> <PUBCHEM_SHAPE_VOLUME>
208.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$