118456
  -OEChem-10101916283D

 55 54  0     0  0  0  0  0  0999 V2000
   -0.0111    0.0373   -1.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -3.8164    0.6818 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    2.2834    0.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977    1.4757    0.7140 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -0.8974   -1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    1.3986   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -0.3618   -1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552   -2.3237   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843    1.8495   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    0.5601   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -2.4329    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    1.8286    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    0.5942    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -4.2850    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -3.9487    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    1.3913    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    2.3629    2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    2.8468    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    1.4375    2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -0.8979   -2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056   -0.6418   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    1.4855   -2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    2.1247   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -0.3814   -2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -1.3628   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -2.7187   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810   -2.9510   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    1.2817   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    2.8854   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    1.5467   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    0.1772   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -1.7743    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -2.0926    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    0.8267    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    2.4992    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    0.9138    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -0.4256    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -5.2573    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -3.5949    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -4.4683   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -4.9966    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -3.6264    2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -3.3573    2.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    0.3361    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    1.6329    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123    1.5213   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    3.0524    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833    1.3860    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    2.7591    2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    3.1990    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    3.5341    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    2.9629   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001    2.0543    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    1.7926    2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    0.4174    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  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 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118456

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.81
11 0.27
12 0.27
13 0.27
14 0.27
15 0.27
16 0.27
17 0.27
18 0.27
19 0.27
2 -0.81
3 -0.81
4 -0.81
5 0.27
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 cation
1 3 cation
1 4 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0001CEB800000003

> <PUBCHEM_MMFF94_ENERGY>
36.3221

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18409736196394489896
12160290 23 17978228584153786302
12788726 201 17542226108924716102
13135754 10 17829340421108936070
13275264 69 17257087598019488566
13533116 47 17900566497005238545
13583140 156 18122918534124205569
14178342 30 18336560386314926125
14251757 17 15051437384107848888
21524375 3 18059857298247646861
23419403 2 16909527385681205294
238 59 9429648716202622251
345986 75 16673608109277460667
539174 4 17480811495333142978
81228 2 17905606957867594742
9981440 41 17200779271631932480

> <PUBCHEM_SHAPE_MULTIPOLES>
371.09
5.8
5.59
2.28
1
7.83
0.53
-7.87
3.35
-0.92
3.05
0.01
-0.03
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.974

> <PUBCHEM_SHAPE_VOLUME>
237.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$