67345284
  -OEChem-05062419573D

 32 32  0     0  0  0  0  0  0999 V2000
    5.7022    0.2833   -0.9251 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    0.1905   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -0.0962    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    0.0319    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    0.3113   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -0.3416    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -0.1848    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6877    1.0610   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2248   -1.1991   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -1.2564   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    1.0314    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -1.1118   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    1.1761    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    0.1045   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    0.5370    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -1.1320    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -0.6139   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    1.0615   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -0.2687   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    1.3579   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -1.3760    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    0.2826    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901    2.1108   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7012    0.9851   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268    0.8124   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988   -1.8601    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404   -1.5837   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385   -1.2848    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -2.2082   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    1.8740    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134   -1.9551   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    2.1299    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67345284

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
2 -0.81
29 0.15
30 0.15
31 0.15
32 0.15
5 0.27
6 0.14
7 -0.14
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 cation
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
04039B8400000001

> <PUBCHEM_MMFF94_ENERGY>
25.8139

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 17240205430193466180
11287383 113 18409730694319616755
114248 4 18410576192896607571
11471102 20 18342460339902611096
117890 112 13262667128732883375
12251169 10 10953460738892318848
12507557 5 12324242767630471479
12616999 72 18343022173033043318
12714333 28 18259988180216181092
12730499 353 18335709355329610002
13760787 5 16558749044479109337
13836976 161 17917714612946983758
14123238 8 17385439934312916791
14251718 22 18334860536737370831
14576447 43 17703793600571700510
14911166 2 18272657857187882738
15188451 53 11167644487840693581
15242439 84 18411983567732629723
15477762 27 17989211417473970646
15885798 251 12175625079022264907
17834072 33 18343018921589501183
17834072 8 17989485212954243229
17834076 25 17095523993908756985
17844677 252 18272375295579548449
200 152 17632863018267335498
20645477 70 18341897342420342990
21119208 17 17988924478766025068
212847 35 17530679901325176832
21637258 2 15482395244934796084
221357 26 18342454811810884717
22224240 67 8430308001487773612
22289505 5 18410288082243371756
23402539 116 17458345277527894858
23402655 69 18412825767853884489
23590187 302 18131911563711878232
29717793 49 16702307836384377980
3060560 45 18273778250920401918
3268164 11 17385992971772080279
33382 64 14045478696004423964
351380 3 15841551864244711413
4047638 21 16515407365675041434
4072396 5 18409156702886252298
42 15 10592045764931277515
42788 4 18187083957644970687
465052 167 15984821584008898509
4990 188 18410575076226339603
522135 26 18131348596499362258
5374978 207 11241970373627881327
542803 24 17385442124566922181
5924683 9 7853271139572862433
77779 3 18341892991871023563

> <PUBCHEM_SHAPE_MULTIPOLES>
285
13.76
1.21
0.94
11.01
0.08
0.03
-1.46
-4.71
-0.02
-0.04
-0.27
-0.06
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.535

> <PUBCHEM_SHAPE_VOLUME>
174.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$