9837711
  -OEChem-10101915063D

 50 49  0     0  0  0  0  0  0999 V2000
    2.0591   -0.0097   -0.8326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    2.8898    1.6908 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -3.0199    1.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -0.4865   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    0.0897   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290   -0.4059   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392    0.1432    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.3452   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -0.9163   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -0.3040   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    2.0605   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -2.1506   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487    0.2252    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536   -0.1723    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    2.1865    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -1.8022    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8569    0.3275    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -0.2424   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -1.5776   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    1.1846   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -0.2072    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -1.5021   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -0.0953   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -0.1780    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    1.2396    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    1.3323   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    1.9690   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -1.2260   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038   -0.4317   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298    0.0352   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824   -1.4001   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    3.0660   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    1.5641   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404   -2.7817   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -2.7587   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -0.1481    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847    1.3192    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8179   -1.2649    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9291    0.2186   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906    1.2033    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    2.7411    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137   -1.1866    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -1.2374    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8470    1.4202    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7351   -0.0757    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8362    0.0160    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548    2.9276    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    2.3637    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629   -2.7723    2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429   -3.5343    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 16  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  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 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9837711

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
45
48
8
28
46
19
21
14
2
44
33
26
7
6
23
32
36
5
9
42
25
16
39
49
34
24
30
4
41
18
22
20
43
27
17
15
35
31
47
40
29
12
11
38
10
3
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.81
15 0.27
16 0.27
2 -0.99
3 -0.99
4 0.27
47 0.36
48 0.36
49 0.36
50 0.36
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 cation
1 17 hydrophobe
1 2 cation
1 2 donor
1 3 cation
1 3 donor
3 10 13 14 hydrophobe
3 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00961C8F00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.2822

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.608

> <PUBCHEM_SHAPE_FINGERPRINT>
12616971 3 18131062719840595759
12661589 4 14779555586336190625
13533116 47 18260268521311190659
13955234 65 18040720289939378748
14178342 30 18046340009849071710
14461889 52 18265337403291436931
15475509 35 17822286838572524386
20281389 69 18342747295927978665
20369508 70 18260830354399171638
20645477 70 18334021561883737919
21304303 94 12973891356037796360
220451 1 18187940486542399639
23081809 10 17989489624470984903
23503953 91 17918268749443287111
23559900 14 17386019393751547551
268830 7 18202272628762284869
495365 180 18409169934736479122
5104073 3 18340771528961310331
5374978 207 18343867706059222629
9841814 1 18339079294381785518

> <PUBCHEM_SHAPE_MULTIPOLES>
334.91
15.95
2.66
1.54
40.96
0.2
-0.4
1.02
-6.11
-7.05
-1.64
-1.91
-0.14
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.733

> <PUBCHEM_SHAPE_VOLUME>
214.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$