2746614
  -OEChem-09182623453D

 35 36  0     0  0  0  0  0  0999 V2000
   -8.8255    1.2993    0.0043 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5664    2.1829    0.0017 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    0.4199    1.0898 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927    0.4063   -1.0847 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    1.1365   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092   -0.8100   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -1.5810    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   -0.9562   -0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242   -0.4377   -0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -2.6630    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    0.3079    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -0.6818   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987    1.1815   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    0.6754   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301   -0.3049    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.0521    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -1.2851   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    0.8181    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952   -1.1909    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    1.0658   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9980   -0.6926    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352    1.5641   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181    0.6848    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   -0.0869   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    2.2578   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    1.3642   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -1.7819    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5348   -2.2654    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    1.8087   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -1.8235    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8322   -1.3896    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2930    2.6397   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -1.9616    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -3.1593    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685   -3.2389    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 24  2  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 33  1  0  0  0  0
  9 17  2  3  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 20 29  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2746614

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 -0.85
11 -0.14
12 0.4
13 -0.15
14 -0.15
15 0.12
16 0.16
17 0.41
18 1.16
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 0.18
24 0.69
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.37
31 0.15
32 0.15
33 0.37
34 0.4
35 0.4
4 -0.34
5 -0.57
6 -0.55
7 -0.62
8 -0.37
9 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 donor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
3 9 10 17 cation
6 15 19 20 21 22 23 rings
6 7 11 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0029E8F600000001

> <PUBCHEM_MMFF94_ENERGY>
62.7164

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894351081182512872
10411042 1 17834395623772338470
10595046 47 18341048532829358963
106641 1 12179848325365764022
10670039 82 15769501941530161915
10835480 77 18335697188462648941
10968037 39 18413107256717719431
11315181 36 18202284698437959993
11638347 137 16298100961013080128
11719270 70 18271803493445737962
12236239 1 18272368663611882127
125118 31 18259988158277627885
12838862 33 18340751702611458977
13167372 99 18411419466643726489
13533116 47 17168135681488009034
13668630 136 12319729268372365885
13673619 4 10807933765091804219
13685833 64 8935002572698434782
14123256 10 18202002127284668233
14251764 18 18186800292166354349
14251764 46 15140681375954314169
14933364 13 18411139130286841397
15183329 4 18060421305042273145
15419008 145 18115856435416627904
15461852 350 17632571674621577189
15690457 1 11025803115475263777
1577012 14 18342168969089707191
16989713 51 17416676042437353799
17093844 174 17676207966928729593
18006028 8 10809338949288666262
20157964 124 18412265017430452178
20281389 69 18186517687571274237
21150785 3 16128653055351431549
22224240 67 17967531289519688523
22956985 138 12326172333513112408
23035841 295 10087640399369031479
23559900 14 18341323479703836297
23576562 1 16915923228257936497
246663 6 11024105460995138573
33532 11 9655582902524267332
3545911 37 18411419527031679382
4073 2 18186526518472967379
4325135 7 18411136935685244845
4340502 62 16587739837715197402
5758199 1 18187085052977968275
59682541 35 18113624504210694665
59682541 52 17346331371355379742
59755656 520 17821722874996518299
636775 72 18337110048378927589

> <PUBCHEM_SHAPE_MULTIPOLES>
443.18
25.78
1.81
0.65
11.5
0.29
0
-11.01
0.07
-0.54
0
-0.42
-0.04
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
941.451

> <PUBCHEM_SHAPE_VOLUME>
249.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$