43518582
  -OEChem-04192403083D

 27 29  0     0  0  0  0  0  0999 V2000
    3.8544    2.0850   -1.5475 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    0.2641   -0.0481 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047   -1.9126   -0.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -1.0495    0.3829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561   -1.9729   -0.5928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440   -0.6706   -0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644    2.2257    0.3319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -0.2876    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -0.7663   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    0.0615   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -0.7119    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3354    1.3949    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.0469    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    1.8530    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    0.3903   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -1.4806    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.7235   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -1.1476    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -0.0453    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -2.0459    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    1.5028    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    2.8750    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    0.9853   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -2.3410    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -1.7456    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962    2.9979    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417    1.8490   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43518582

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.29
11 0.1
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 0.19
2 -0.19
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 0.24
4 -0.6
5 -0.41
6 -0.41
7 -0.9
8 0.1
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 cation
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
5 3 5 6 9 10 rings
6 11 15 16 17 18 19 rings
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02980A7600000001

> <PUBCHEM_MMFF94_ENERGY>
65.4776

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409444778367736635
10498660 4 18130792239326346528
10616163 171 18343019999442299871
12107183 9 17832982746206478266
12173636 292 18128532674581042141
12236239 1 18408039598370837506
12390115 104 17416138187708602897
12403814 3 18113900408383018773
12553582 1 18056749052286273255
12616971 3 18260271828140518344
13167823 11 18408602556703437122
13583140 156 17314514717124714297
14386348 63 16272209695351036550
14739800 52 18125707123451527072
14790565 3 17913781513979593873
15342168 16 17459208385180753516
15669948 3 18272364274334653639
16752209 62 18201708562006927599
17492 89 18410857637783134826
18186145 218 16805042904285288586
18681886 176 18342734148700431954
19050596 39 18335420145100591632
200 152 18335978744125820602
20279233 1 16200145469862504526
20300324 65 18343864432998601043
20511986 3 18335403665248110884
20645477 56 18201158754821970969
20645477 70 16298654002725369722
20715895 44 17903631878982793533
20871999 31 18272926125092639935
21033648 29 15502366850828703540
21267235 1 18410863173932032739
21709351 56 18259983765058405436
22079108 93 17313681377531527881
2255824 54 18040998410884540370
23402539 116 18343297059471542452
23402655 69 18408604738799647764
23557571 272 17846781810281753994
23559900 14 17916872288113798374
2838139 119 17387960986054443229
3082319 5 18408886243556325482
3472631 163 18340774758217684181
34797466 226 17417539128535817780
4214541 1 18341330015715249314
4409770 3 16028169421949672806
474 4 17894916252187764792
495365 180 14707745382187483064
5104073 3 18408882910767329650
57096353 35 18338236067262024710
573450 72 18339913844654576890
57724786 102 16443644466312672364
6034566 193 16302918132114071284
633830 44 17894356548929088482
67856867 119 18336822091647032320
9709674 26 18412269415118637438
9971528 1 18261109639643771718
9981440 41 17469042619745158616

> <PUBCHEM_SHAPE_MULTIPOLES>
359.81
10.52
2.14
1.02
3.35
0.46
-0.11
1.66
-1.3
-0.88
-0.24
0.23
0.15
-2.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.311

> <PUBCHEM_SHAPE_VOLUME>
197.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$