46943887
  -OEChem-05042414403D

 36 38  0     1  0  0  0  0  0999 V2000
   -3.6231    2.5092   -1.9606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709    0.9118    3.0419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    2.9146   -0.8645 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.1790   -2.0399 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    1.7381   -0.2948 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -2.8985   -1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -1.2099    0.3698 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -2.2659   -1.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -2.0760   -0.0909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5174   -1.8704   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -1.1825   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -0.5618    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -0.7830    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    0.7814    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728   -1.8402   -1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -1.3290    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613   -0.5512    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    0.1634   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    1.3573    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    1.6352   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118   -0.7531    1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055    0.5901    1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.3414   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    0.6268    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    1.5731    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -2.6530    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   -0.8140    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -2.0302   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -2.3776    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -1.2887    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -0.0181   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    2.4011    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672   -1.3503    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    1.0382    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981   -2.7752   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    2.4919    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 35  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 24  1  0  0  0  0
 17 30  1  0  0  0  0
 18 23  2  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46943887

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
50
8
25
33
40
46
20
51
35
41
24
39
61
60
11
1
57
18
56
54
47
7
17
36
59
55
19
53
15
31
52
32
48
29
37
12
30
34
10
28
58
13
27
38
26
2
6
22
42
45
23
3
49
9
44
16
21
43
5
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.01
11 -0.2
12 0.05
13 -0.14
14 -0.14
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 1.16
21 -0.15
22 -0.15
23 0.18
24 0.18
25 -0.15
27 0.27
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.15
4 -0.34
5 -0.34
6 -0.68
7 0.03
8 -0.57
9 0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 6 acceptor
1 6 donor
1 7 donor
3 7 8 10 cation
5 7 8 10 11 15 rings
6 12 14 16 19 21 22 rings
6 13 17 18 23 24 25 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>
2

> <PUBCHEM_CONFORMER_ID>
02CC4E8F00000004

> <PUBCHEM_MMFF94_ENERGY>
51.4138

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 16603475755479053068
11387372 6 15948462633271071778
12173636 292 17561094575088428183
12422481 6 18191843705544261218
12633257 1 18334861631869511843
12670546 177 13470395678260947571
12788726 201 17626388183523638183
12892183 10 17385443206629876666
12978246 48 18411706473844867385
13103583 49 15502658126889244981
13402501 40 17971177154530443941
13583140 156 17749385928148787427
13965767 371 18342179925397856770
14251764 30 15357974509019736706
14294032 229 17631736088349583143
14790565 3 17971189481709036244
14932701 244 16557318622906566709
14950920 106 17095248042091541921
14957384 54 18114728344500690985
15188451 53 15936697051288726787
15238133 3 17387134161102983566
15342168 16 18059028189766380689
1601671 61 18410856569147550710
19078846 21 18260540152539259478
20261772 1 18408037416506397576
20715895 44 18194679255585547465
20739085 24 18113614587115201600
21033648 29 18190183386661283325
22149856 69 17773344325996133275
22393880 68 12823293503054537384
22749437 52 18272651246763793737
23503958 8 15647059239738959585
235170 7 13614234876075566897
23557571 272 17274548748748824591
23559900 14 17489315192015394926
3459 110 18115039618198145299
3472631 163 16200150937830906137
3737641 26 13913431691272290792
38570 142 17754203043499378700
4098825 35 14117528614566450169
4280585 95 10012825243270931936
469060 322 17394175764612364209
474 4 18059296453086442243
5081480 168 17557164816707451710
5104073 3 18339911715068392426
5252454 2 18194134133456023565
6328613 192 18271526485920155120
70251023 43 11963686542399734307
7064713 232 18202284705746123433
7097593 13 18113891659118113562
7970288 3 12685095903454697961
960060 61 9871466465972040755
9862522 239 18411125944394462133

> <PUBCHEM_SHAPE_MULTIPOLES>
480.58
10.57
2.87
2.13
0.69
0.17
-0.78
-4.67
-6.42
-0.5
1.58
-1.9
-0.57
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1038.354

> <PUBCHEM_SHAPE_VOLUME>
267.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$