7791
  -OEChem-10091912083D

 52 51  0     1  0  0  0  0  0999 V2000
    0.0007    0.0008    0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646   -1.8775    0.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6645    1.8773    0.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7762   -0.9159    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756    0.9151    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -1.1554   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    1.1556   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -2.8042   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    2.8044   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -0.2405    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    0.2403    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8031    0.3695   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032   -0.3692   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -3.5780    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    3.5778    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6616    1.3441    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -1.3443    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -2.5188    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    2.5183    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -1.5007    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -0.3455    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020    1.5021    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    0.3484    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -0.5666   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -1.9168   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    0.5741   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    1.9205   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -0.5311   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -2.2305   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -3.5285   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    2.2256   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    3.5270   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -0.8086    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    0.5756    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    0.8079    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -0.5760    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364   -0.4256   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    0.8968   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    0.4262   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535   -0.8961   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -4.1131    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -4.3159   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -2.9208    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    4.1127    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863    4.3155   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    2.9196    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595    2.1710    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435    1.7657   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1462    0.8431    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -2.1714    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436   -1.7656   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457   -0.8438    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 28  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  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 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  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
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7791

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
27
7
18
40
51
41
10
35
20
54
36
23
28
5
4
31
26
21
22
32
6
52
56
15
9
45
57
19
42
37
25
14
29
48
3
49
59
38
16
24
17
12
44
33
2
55
34
53
58
46
11
47
30
8
13
39
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
28 0.36
4 0.27
5 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 cation
1 1 donor
1 14 hydrophobe
1 15 hydrophobe
1 16 hydrophobe
1 17 hydrophobe
5 2 6 8 10 12 hydrophobe
5 3 7 9 11 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00001E6F00000001

> <PUBCHEM_MMFF94_ENERGY>
4.4546

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
11458722 120 18408886222002400201
116883 192 18411987944758472300
12553582 1 18267607834847104166
12788726 201 18337959991702906592
13004483 165 18335129879032779056
13177829 73 18201724994741693505
15099037 51 18410012147615872998
17834072 8 18410575084663078983
21285901 2 18270971128688113836
21524375 3 18188762976942480427
22079108 93 8358250424334003716
23402539 116 18272365369472063125
23566358 2 18051692148652583703
3084891 72 18412265029840321139
3084891 8 18266458698301916535
3797600 57 10881667040524833788
59755656 215 18265613187177822501
6138700 20 18339362963860236286
7164475 11 17692522725771274319
74978 22 18050567640262377584
7832392 63 18192144017509436569

> <PUBCHEM_SHAPE_MULTIPOLES>
344.87
10.23
4
0.92
0
0
0.07
0
-1.33
0
-0.39
0
0
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.18

> <PUBCHEM_SHAPE_VOLUME>
221.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$