129051182
  -OEChem-06202408573D

 25 25  0     0  0  0  0  0  0999 V2000
    5.1773    0.9010   -1.1769 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.4919   -0.1836 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -3.1007   -1.1422 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711   -3.1514    1.0195 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240    2.0384   -0.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398   -1.2834    0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    3.6724    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    0.8568    0.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -0.9957   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    0.5899    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -0.7289    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    1.3748    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    0.0562   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196    1.6417    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -2.4057   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    2.4715   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -0.0593    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661    0.6143    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -1.5893    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -0.1746   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    2.6681    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    1.8435    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    1.5688    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616   -0.0389    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592    2.7853   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 25  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051182

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
14
1
8
12
5
10
4
11
7
6
9
3
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.29
10 0.12
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 1.16
16 0.63
17 0.57
18 0.35
19 0.15
2 -0.34
20 0.15
21 0.15
22 0.37
25 0.5
3 -0.34
4 -0.34
5 -0.65
6 -0.57
7 -0.57
8 -0.55
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
3 5 7 16 anion
6 9 10 11 12 13 14 rings

> <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>
8

> <PUBCHEM_CONFORMER_ID>
07B12A2E00000002

> <PUBCHEM_MMFF94_ENERGY>
43.2686

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198315487126173648
10411042 1 17978227488922047595
10616163 171 18411139169142396934
11322862 65 18338515240088876358
11357001 24 18336263539085812707
12173636 292 18338791200517885748
12390115 104 18128271003335010985
12500047 106 18340481184639574424
12553582 1 18122340452484243682
12592029 89 18049161060259004473
12788726 201 18262793081185844274
13140716 1 18122629611077799745
13380535 76 18270112388420857119
14178342 30 18264469802780838944
14508225 48 18196078065882001301
14790565 3 18196097646464596649
15042514 8 18409169939268576611
15669948 3 18409161126095794930
16752209 62 18339629118398204891
16945 1 18411129272899196705
1741750 31 18341047420074107320
18785283 64 17256535119371083905
19591789 44 18122623855879645035
204376 136 18265899055727059961
20510252 161 18343581806981640161
20524608 308 18413106160630672896
20645476 183 18336273353376299356
20645477 56 18411138013590576464
20871998 184 18272089443466602246
20871999 31 18410575119429070876
21041028 32 17974298917086037971
21426921 1 18410858806488129012
21524375 3 18196363724114445337
22224240 67 18342747278463429361
22620623 9 18130229354023969950
23366157 5 17396988959506279177
23402539 116 18271796969611279775
23419403 2 13754929595167764343
23557571 272 18270691960478216244
23558518 356 18334575711681446810
23559900 14 18272368625974956736
23598291 2 18040990722945580962
2748010 2 18194696860328718295
298252 57 18263923245952805952
3071541 12 17404302893574330969
3091708 16 9201125077203900665
352729 6 18340202969104931721
394222 165 17827356575113846224
43471831 8 18048874096393457241
458136 41 17981616961416673633
474229 33 18410573947188088889
54173680 148 18337950207397868243
559249 180 18337668608484804178
6049 1 17846216734894826792
6138700 20 17404021423236063814
633830 44 17840584803729018844
68521 5 18338517567950497054
7364860 26 17404578871077064877
81228 2 18264754631657535145
81539 233 17975972064561730845
9709674 26 18272087180514579582

> <PUBCHEM_SHAPE_MULTIPOLES>
327.89
7.27
3.74
0.8
10.91
0.88
0.11
-2.87
1.12
-5.07
0.17
0.47
0.21
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.631

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
