444473
  -OEChem-04192416503D

 42 41  0     0  0  0  0  0  0999 V2000
    3.1108   -0.3497    0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    0.3542    0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -0.3812    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591    0.4495    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    0.4660    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939   -0.4515    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937   -0.4925    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598   -0.3810   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583    0.3646   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238    0.4782   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8150   -0.5055   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805   -0.3771   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0789    0.3393   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -1.0427   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -1.0303    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    1.1075   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    1.0939    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    1.1270    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    1.1023   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -1.0888   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -1.1046    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    1.1185   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230    1.1466    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823   -1.1290   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -1.1477    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -0.9468    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    0.9554    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815   -1.0122    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -1.0536   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862    1.0004    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458    1.0326   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234    1.0904   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405    1.1654    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8086   -1.1225   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8266   -1.1882    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1110   -1.0560   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9716    0.2573   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -0.9767    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1144    1.0132   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9646   -0.3028   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1323    0.9434    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 28  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 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444473

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
2 -0.9
27 0.36
28 0.36
5 0.27
6 0.27
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 13 hydrophobe
1 14 hydrophobe
1 2 cation
1 2 donor

> <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>
0006C83900000001

> <PUBCHEM_MMFF94_ENERGY>
-12.4567

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17846502556520612363
12091667 2 18260548927362939467
13533116 47 17023453176019972952
14123256 10 18410573980856490338
14251764 18 18411419492418623169
14251764 46 18410856563934782854
17834076 25 18410011039498278383
18006028 8 17489587865755017753
20621476 8 18187363216223423447
22224240 67 13973962104104290956
23521765 1 18341894095129018369
28498 318 18412544284651307750
33684 2 18410573980856490347
42788 4 18411136944106341649
59567204 34 17458898238210819877
8209 1 18410573989451699692

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
26.13
0.79
0.61
0.17
0
0
0.3
0.68
0.01
0
0
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.447

> <PUBCHEM_SHAPE_VOLUME>
180.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$