83422
  -OEChem-09222618073D

 55 54  0     0  0  0  0  0  0999 V2000
   -9.4957    0.5184   -0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    0.3883    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -0.4718    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -0.4288    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    0.3965    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    0.3761    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -0.4617    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472   -0.4891    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    0.3751    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590    0.4094    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0061   -0.4378    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.3976    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3017    0.3781   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0182    0.4779   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910   -0.4355   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3147   -0.3357   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8501    0.4170   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7141   -0.2788   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747    1.0293    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    1.0564   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -1.1409    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -1.1041   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -1.0321   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -1.1397    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.0441    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    1.0511   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    0.9477    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    1.1081   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -1.1241   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -1.1008    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562   -1.1834    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369   -1.0943   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    1.0725    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    1.0551   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232    0.9790    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    1.0777   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0553   -1.1096    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615   -1.0818   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956   -1.0272    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615   -1.0752   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3650    0.9960    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373    1.0749   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9815    1.1048   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0145    1.1585    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6440   -1.1652    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622   -1.0068   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3139   -1.0080   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3349   -0.9595    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8480    1.1382   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7386   -0.2139   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9298    0.9702    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4797    1.0920   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7792   -0.8803    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7779   -0.9397   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5838    0.3853   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  1 52  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83422

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
4
20
13
53
51
44
47
40
5
25
37
9
28
35
2
29
7
41
24
32
17
11
50
27
42
46
34
26
21
23
49
22
15
14
52
48
39
8
3
31
12
54
30
33
10
36
43
45
16
38
18
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
16 0.27
18 0.27
52 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000145DE00000001

> <PUBCHEM_MMFF94_ENERGY>
-3.9116

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410855455838475758
14251764 46 18410573985151457639
14251920 1 18410856555344854771
15061470 23 18335137583413363069
15510794 2 18410579482731416591
21362267 2 18041549356146680404
232437 2 18343019990825530182
23521765 1 18341894090834051075
23581129 1 18409448089539575814
33684 2 18410855460128161794
67123 10 18410573989446418438
8209 1 18410573985151451139

> <PUBCHEM_SHAPE_MULTIPOLES>
365.45
43.57
0.79
0.62
1.37
0.01
0
-1.06
-2.24
-0.07
0
-0.07
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.35

> <PUBCHEM_SHAPE_VOLUME>
237.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$