91778
  -OEChem-10171908073D

 34 35  0     0  0  0  0  0  0999 V2000
   -3.2050   -2.9436   -0.5217 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    0.5472    0.3357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -0.3143    0.2265 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    0.9191    1.6829 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    1.4942   -0.4142 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    2.3637   -0.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    0.2147    0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361   -4.1037   -0.8957 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -0.7146    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507   -0.3558    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -1.8981   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748    1.5918    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -1.6703   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4088    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945    0.4112    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    0.0637   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -0.5858    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    3.7415   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    0.3589   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -0.2903    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -3.1122   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    0.1819    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    4.5095   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    1.9375    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    1.6610    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    0.2082   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -0.9528    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    4.1177    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    3.8724    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    0.7267   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -0.4327    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.5768   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419    4.1363   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989    4.3781   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 21  3  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 23  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 22  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91778

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.06
10 -0.33
11 0.02
12 0.54
13 0.06
14 0.05
15 1.2
16 -0.15
17 -0.15
18 0.28
19 -0.15
2 -0.18
20 -0.15
21 0.54
22 0.18
26 0.15
27 0.15
3 -0.34
30 0.15
31 0.15
4 -0.34
5 -0.34
6 -0.56
7 0.05
8 -0.56
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 6 acceptor
1 7 cation
1 8 acceptor
5 7 9 10 11 13 rings
6 14 16 17 19 20 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>
0001668200000001

> <PUBCHEM_MMFF94_ENERGY>
36.8417

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18342186545409484777
10498660 4 18411136918120260212
12236239 1 18040994077077785730
13140716 1 18126571356580663947
13583140 156 17240198837555667425
14178342 30 18272664449841726883
14790565 3 18341061739116037169
14955137 171 18121249629622241265
16752209 62 18269546303078837630
16945 1 18201157663778822123
20028762 73 17843968267966012943
20510252 161 18270117903523349488
20600515 1 18129959947779370692
20715895 44 17391337525738324453
2334 1 18196370540248493785
23366157 5 17682958060867142189
23402539 116 18271802471322123414
23419403 2 16046394290851287825
23557571 272 17986960841868240202
23558518 356 17827644647091556144
23559900 14 17988651783594225678
25147074 1 17983308315817572099
2748010 2 18270108149462280827
3250762 1 17690001137175024815
350125 39 18196379345490554859
59554788 170 18052553079585496423
59554788 191 18267020742566163655
77492 1 18040430036139439106
81228 2 17982992725378000810
90316 7 18335409167127578080

> <PUBCHEM_SHAPE_MULTIPOLES>
443.49
7.91
4.5
1.17
6.95
2.98
0.1
-1.19
1.5
-2.56
-2.41
0.29
0.3
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
923.991

> <PUBCHEM_SHAPE_VOLUME>
259.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$