91699
  -OEChem-12292200133D

 38 39  0     0  0  0  0  0  0999 V2000
    5.2571    1.3290   -0.5415 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -2.3478    1.9373 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -1.6687    1.8735 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -3.1272    0.4234 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    1.9627    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -1.0036   -0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -0.9186   -0.8985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -2.3640   -0.9829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -0.4083   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    0.7673    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    3.1016    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -0.3959   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    4.3425    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -0.8874    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    0.6291   -1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -0.3542    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -0.5976    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    5.6033    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -2.0475   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -1.9846    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    1.1625   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    0.6708   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290   -1.4635   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    0.8390    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.6391    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    3.1885    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    2.9839    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    4.4274   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    4.2347   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887    1.0198   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -0.7320    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133    0.2314    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    5.7500    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    6.4790    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131    5.5547    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -2.5584   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    1.9612   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -1.4814    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 19  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 30  1  0  0  0  0
 16 22  2  0  0  0  0
 16 31  1  0  0  0  0
 17 23  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91699

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.34
11 0.28
12 0.18
14 -0.14
15 -0.15
16 -0.15
17 -0.3
19 0.04
2 -0.34
20 1.16
21 -0.15
22 0.18
23 0.08
3 -0.34
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
4 -0.34
5 -0.56
6 0.29
7 -0.63
8 -0.57
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 5 acceptor
3 6 7 9 cation
3 6 8 19 cation
5 6 8 17 19 23 rings
6 12 14 15 16 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001663300000003

> <PUBCHEM_MMFF94_ENERGY>
48.301

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.567

> <PUBCHEM_SHAPE_FINGERPRINT>
11421498 54 18408887355873981067
11578080 2 18047154631969741741
12236239 1 18337109076433872262
12553582 1 18341607174772573655
12592029 89 16805874195548470010
12788726 201 18338234865114325897
13009979 54 18263630780492674258
13149001 5 17616263910266126719
133893 2 17023476231162122686
13583140 156 17345166949713253002
14178342 30 18048579435762029866
14787075 74 18192429895017263532
15375462 189 18335982068884461203
15420108 30 16466121434721559481
192875 21 18187933940553324156
200 152 18260264200130998783
20600515 1 17916598685669378677
23402539 116 18201442544506440702
23557571 272 17988654007442935444
23558518 356 18263657164333919510
283562 15 18408325505753998956
34934 24 18412549812448251975
352729 6 17837211481144310297
532947 4 17765152065608128481
6992083 37 17684643234177066611
7097593 13 17829887633669500826
7164475 11 18411984620089262246
7832392 63 17904486203690411250

> <PUBCHEM_SHAPE_MULTIPOLES>
432.57
7.53
5.16
1.43
1.85
10.07
0.18
-2.39
-1.72
-4.35
2.04
0.69
-0.55
-2.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.263

> <PUBCHEM_SHAPE_VOLUME>
248.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$