66767078
  -OEChem-04262407183D

 39 39  0     1  0  0  0  0  0999 V2000
   -5.3520   -0.3732   -0.1085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -1.5984    0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -0.2387    0.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2520    0.9225   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -1.6288    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    2.2596    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -0.2738    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    3.3581   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    2.7058    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -1.0124   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    0.4333    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    0.7964   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -1.6797    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -2.6910   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -1.0442   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286    0.4017    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363   -0.3372    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -0.0454    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -1.9419   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -2.3926    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    2.1384    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    4.2691    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210    3.0458   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    3.6188   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    1.9259    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    3.6052    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    2.9401   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -1.5508   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    1.0117    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    1.6366   -2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   -0.1395   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -0.8239    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -1.6518    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -2.5989    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -2.5931   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869   -3.6734   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -2.6632   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -1.6178   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    0.9576    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66767078

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 -0.15
12 -0.3
13 0.27
14 0.27
15 -0.15
16 -0.15
17 0.18
2 -0.81
28 0.15
29 0.15
3 0.28
30 0.15
31 0.15
38 0.15
39 0.15
4 -0.28
5 0.27
6 0.14
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 cation
3 6 8 9 hydrophobe
6 7 10 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
03FAC8E600000001

> <PUBCHEM_MMFF94_ENERGY>
43.0116

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18411980230521987241
12553582 1 18265614290721140858
12644460 14 18339655519788689379
13134695 92 18333723607143496196
14178000 15 18412263895911069104
14181834 199 18334566980117922342
16945 1 18264500657229936849
1813 80 18268717112766677574
18186145 218 18270411602192898445
18222031 100 18340201878067817526
19765921 60 17697599149233810273
20097449 115 18262795164582098784
20339313 130 18409170982550139875
20559304 39 18343306959128592499
20645476 183 18128818728124688111
20645477 70 18409445912555996983
20671657 53 18339362963743866831
20711985 327 18341052900225672918
21041028 32 18335976463482427213
212916 134 17696736024369967720
21296965 67 18265049141817719370
21524375 3 17840029881095736716
22112679 90 18053971483702277712
2255824 54 18339085998398161278
22854114 111 18338239387635740997
23419403 2 17752732850349904516
23526113 38 16371291000187725619
23559900 14 18342173392842608027
23598291 2 18271540697228309833
305870 269 18194401314875953400
312423 11 18341629113549378697
3286 77 18186518791836837767
4175511 71 18339934701026055596
474 4 18122345945726309705
5104073 3 18335989740207339915
5845 1 18120651340815123358
6992083 37 17913507743656214321
7364860 26 18341332279252698034
74978 22 18412550937487324199
7615 1 18059867151266218017
81228 2 17756988900683302738
9981440 41 17836074954913339280

> <PUBCHEM_SHAPE_MULTIPOLES>
346.74
7.18
3.15
1.23
8.14
1.79
0.05
-2.81
-0.44
-4.48
0.18
-0.39
-0.12
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.587

> <PUBCHEM_SHAPE_VOLUME>
209.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$