2805204
  -OEChem-05221316143D

 35 37  0     1  0  0  0  0  0999 V2000
   -1.4142   -1.5476    2.0772 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -1.8047    0.6583 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.7921    1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    1.1304   -2.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    1.9706    1.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.3639   -1.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2298    1.1924   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205    1.0227    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.2273   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    2.3184    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -0.0172    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -1.4211    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    0.4598   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909    3.0758    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.2190    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586    0.2018   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -1.9593    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661   -0.0783   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753   -1.2881    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301   -2.2016    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   -0.7811   -1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -1.9826   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -0.4761   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -1.9583    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    1.3957   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    4.0578    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    2.5492    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966    3.2513   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    1.1316   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    1.3827   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -2.9029    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    0.4429   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -3.1442    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -0.6109   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0471   -2.7478   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2805204

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
15
29
1
44
34
43
38
16
20
39
35
23
10
18
41
2
14
22
37
31
27
26
33
24
6
19
13
32
8
36
25
21
42
28
30
9
17
40
3
11
4
5
7
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 -0.04
11 0.05
12 -0.15
13 -0.15
14 0.18
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 -0.15
21 -0.15
22 -0.15
24 0.15
25 0.15
29 0.15
3 -0.02
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.68
5 -0.41
6 0.6
7 -0.18
8 0.23
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 4 donor
1 5 acceptor
5 3 5 7 8 10 rings
6 11 15 16 20 21 22 rings
6 9 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
002ACDD40000000F

> <PUBCHEM_MMFF94_ENERGY>
53.1542

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18341895173857133834
10906281 52 17916598527014746277
11265709 11 18342740710861775529
11370993 70 17386284418929985967
11578080 2 18260817215815171533
12293681 25 17465943070543654291
12363563 72 18271815643649047647
12553582 1 18270701825532869647
12788726 201 18128835070253982649
13004483 165 18270667671968814575
13083527 12 17917704764154794549
13140716 1 18202571669955328233
13544653 18 18409451401075587558
14081887 123 18199744752640187562
14178342 30 17488202429917599591
14787075 74 18124605433858314284
15375462 189 18338534026454988579
17349148 13 18187086131120358410
18186145 218 12757441565502130358
18222031 100 17775565372593082956
200 152 18408601452833519198
20626108 58 17604415418552274154
20671657 53 18411983598008559757
20832881 197 18410012157055003955
21250096 35 18411979178424116527
21421861 104 18127997358441805593
21452121 71 18410862065909513716
23402539 116 18341889649912090326
23419403 2 18192119742385973996
23557571 272 17845090671341116856
23559900 14 18334848467726548092
392239 28 18341891931225124736
463206 1 18267583688151518023
469060 322 16914499269708471436
57527585 103 17315950726118030355
7471813 234 18271800263244469230
81228 2 17842579365372185169
9709674 26 17677619841904677203

> <PUBCHEM_SHAPE_MULTIPOLES>
430.63
8.25
2.99
1.5
2.26
1.43
-0.05
-6.61
-1.41
0.6
1.24
-0.67
0.16
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
937.922

> <PUBCHEM_SHAPE_VOLUME>
237.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$