3696
  -OEChem-04262422143D

 45 47  0     0  0  0  0  0  0999 V2000
   -0.1325   -0.0619   -0.3888 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.5873    0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -0.4584   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -1.0939   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    1.3418   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    0.2743    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    1.1694    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.9504    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.9752    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -1.3205    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -1.7379    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -2.3461   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181    2.1531   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -2.0173    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    3.3703    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -3.3932   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    3.5373   -1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -3.2266   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072    4.1467   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772   -1.0213   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336    0.2463    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -0.9449   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.4166   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    0.8467    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -0.0642    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    0.5947    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8418    2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -2.2557    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -0.8291    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -2.3059   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -2.4195    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -2.5422   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    1.7107   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317   -1.9044    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    3.8609    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675   -4.3279   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720    4.1342   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -4.0280   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    5.2227   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -1.6260   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164   -1.6119    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414   -0.1566   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    1.0274    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270   -0.3302    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    0.7908    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3696

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
9
4
2
5
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
11 0.27
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 0.27
21 0.27
3 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.1
5 0.1
6 0.14
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 cation
6 4 8 12 14 16 18 rings
6 5 9 13 15 17 19 rings
7 1 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00000E7000000001

> <PUBCHEM_MMFF94_ENERGY>
85.1009

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17334532335319651044
10871710 139 18334590035581410716
1100329 8 18194409011816531419
11045515 52 18188201112861378822
11101153 10 18262238941386674908
11265709 11 18337394936735527163
11578080 2 17897707980561335821
11582403 64 16159320405507759389
11595378 159 18262782022399301442
12173636 292 18051968122098317972
12553582 1 18337687419560644734
12788726 201 18115574959595339875
13004483 165 18336250276343126483
13140716 1 18339651130094794155
13681431 1 17975961374060797478
13965767 371 17837804160528688739
14081887 123 18339630179687579058
14910302 57 18058182648192790030
14955137 171 18265066892907673675
15042514 8 18410862035902953291
17980427 23 17774726480224516423
1813 80 18117544339745153090
20600515 1 18271816743276609535
21120745 212 18339095872950234412
21202864 24 18269845220043506648
21421861 104 17907035211020015299
21650355 55 18411699897980424323
22112679 90 18337690701004874926
22182313 1 16673059474672654297
23366157 5 17613150085015583135
23419403 2 17841681257687771585
23559900 14 17979340191016985707
238 59 16821627658448044773
25147074 1 17625835125513258999
2748010 2 17256280063048875481
3187 122 18048843520658739360
350125 39 17835529219178419926
43471831 8 16898769991469572887
4409770 3 18190449481033176437
6992083 37 18340220647243271043
7364860 26 17762615492208515559
7471813 234 17770772717799622295
81228 2 18410863130971849286
90316 7 18409168796469730490
9981440 41 17617366286927694608

> <PUBCHEM_SHAPE_MULTIPOLES>
422.21
6.51
5.13
1.29
11.39
3.6
0.1
-6
2.01
-3.64
-1.68
-0.18
0.62
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.089

> <PUBCHEM_SHAPE_VOLUME>
232.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$