3050433
  -OEChem-05072419063D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.0393   -4.8156   -0.0326 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    1.7202    1.5742 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    0.4230   -2.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    2.3691    1.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    2.7173   -1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    0.2702    0.7691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    1.2085    1.6366 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142    0.3831    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -0.9222    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    0.3417   -1.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1645   -0.9501    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    1.3027    1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.2858    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    1.0369    2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -2.1275    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961    1.4691   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -2.1613    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    0.4939   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -3.3226    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762   -3.3419    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    1.2106    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.0326   -1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575    1.4033   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    0.1603   -2.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    0.8781   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937   -0.3967    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168    1.3138    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.6064   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    0.0601    2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.7849    3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -2.1914    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    1.4255   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    1.4294   -3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -2.1881    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -4.2327   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.2782   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -0.5655   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190    1.9627   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305   -0.2412   -3.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    3.4143   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015    1.0298   -2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 36  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  1  0  0  0  0
  5 40  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3050433

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
14
26
31
7
30
12
19
25
6
28
20
22
29
8
33
24
9
32
27
10
13
21
2
18
11
5
16
15
4
3
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.28
11 0.09
12 0.57
13 0.28
14 0.31
15 -0.15
16 0.28
17 -0.15
18 0.09
19 -0.15
2 -0.19
20 0.18
21 0.19
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.68
31 0.15
34 0.15
35 0.15
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.4
41 0.15
5 -0.68
6 -0.48
7 -0.7
8 0.3
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 7 acceptor
6 18 21 22 23 24 25 rings
6 9 11 15 17 19 20 rings
7 6 7 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
002E8BC100000001

> <PUBCHEM_MMFF94_ENERGY>
91.8321

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18264514882277412553
108634 29 17839436114820454007
10906281 52 17631728404452540432
11387372 6 11523790550136130772
11578080 2 18192429899819230492
11640471 11 17315893727717157812
11725454 13 17022908947148577037
12160290 23 18046624778934018203
12173636 292 18339096980714381305
12293681 25 17631174263503364222
12788726 201 17395005895643460230
12824470 246 13686310062336247958
13149001 5 18129946809510751024
13681431 1 17759231899924882451
16945 1 18271235049848609931
1813 80 17548420302096012559
20600515 1 16054328113206530739
20642791 105 18336822113059033082
20691752 17 18271232863900530513
21452121 99 18194945555920224282
22112679 90 17271445695154336547
22182313 1 17699849824177202586
2255824 54 18126824041985381435
22907989 373 18049449441327115567
23419403 2 17269492210768168871
23557571 272 17908131436775945058
23559900 14 12830329162355346337
238 59 18336546023522242955
26353 1 17040080307944731655
2748010 2 17841142574151971082
4409770 3 17404265965408460794
46194498 28 17825665548237575191
474 4 18261388893510519463
633830 44 18060128860867015041
81228 2 17759522565904785963

> <PUBCHEM_SHAPE_MULTIPOLES>
481.51
6.63
4.03
2.21
3.47
6.34
-0.18
-4.99
-3.96
-0.83
0.11
-0.52
-1.77
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.391

> <PUBCHEM_SHAPE_VOLUME>
264.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$