70679547
  -OEChem-04252402033D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.3543    0.1572    2.3370 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    2.1570    2.7571 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    0.7337    1.6799 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    0.5216   -2.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   -2.8176    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -2.2954   -0.7243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -4.0707   -0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -0.5454    0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -0.5156   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.9346   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    0.8610   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779   -1.6650   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -2.7513   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    1.6918    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -0.1634   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    1.3613   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -1.7348    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312    3.0229    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670   -0.1154   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    1.1919    1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    2.6924   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    3.5233   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    0.6589   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -0.8443    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.7043   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -0.7990    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769   -0.0247    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -2.8785   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    0.7281   -2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    3.6901    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148    3.0819   -2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    4.5597   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   -4.7507   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -4.4488    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    1.2371   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -1.4454    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    0.3802    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566   -0.5846    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    1.3073   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343   -1.3628    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147    0.0114    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 17  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70679547

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.34
10 -0.24
11 0.05
12 -0.09
13 -0.07
14 -0.14
15 0.57
16 -0.15
17 0.72
18 -0.15
19 0.09
2 -0.34
20 1.16
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.27
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.4
34 0.4
35 0.15
36 0.15
37 0.37
38 0.37
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.57
6 0.03
7 -0.88
8 -0.8
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
1 8 donor
5 6 9 10 12 13 rings
6 11 14 16 18 21 22 rings
6 19 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
21

> <PUBCHEM_CONFORMER_ID>
04367BFB00000001

> <PUBCHEM_MMFF94_ENERGY>
73.2873

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.826

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18198926858968911467
10165383 225 17261370908848340876
10863032 1 18116421553721118366
10930396 42 17907260546410355816
11370993 70 18120922924202576652
11582403 64 16446141281046564429
11640471 11 17983004558107580476
11725454 13 16735786719941466061
12403814 3 18334297582430855977
12422481 6 17972341546139434345
12467345 10 17241035531623794421
12714826 92 18340479066787972930
12788726 201 18187652456838862118
13004483 165 18188766283328761766
13140716 1 18120939665990760846
13583140 156 18058990845157695146
144659 39 17605275065390296089
14787075 74 17986662693676044885
15420108 30 15037098215294768936
16945 1 18410287047024189982
18981168 100 17983599423820196510
19765921 60 17769642114655501413
20510252 161 18342178868851927430
20600515 1 18055655042052147871
20715895 44 18115580436327566973
21330990 113 18341336621907921753
22907989 373 18410005537708904900
22956985 138 16681457029205147698
23366157 5 17109317642115293087
23419403 2 17773015665643219777
23559900 14 18201452380525094958
3178227 256 18119828043478948235
3380486 77 18190758615763173887
350125 39 18123489201411346950
394222 165 17264683613145516673
4340502 62 18054519002339780297
4409770 3 18335687352407305463
460360 51 18192159205210433070
469060 322 18338249223005341129
474 4 17835508332889375948
57527585 21 16845854590071459728
81228 2 17984175709452224263
84936 182 17550654526940101084
9981440 41 18193824955934108681

> <PUBCHEM_SHAPE_MULTIPOLES>
507.14
7.08
3.77
1.94
10.35
1.17
-0.69
-0.57
-0.56
-4.79
0.33
-0.14
-1.13
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1131.244

> <PUBCHEM_SHAPE_VOLUME>
270.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$