71242834
  -OEChem-04192421373D

 25 26  0     0  0  0  0  0  0999 V2000
   -3.6112    0.5120   -2.1991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    0.4294    0.6154 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    1.2992    0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -3.3888   -0.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    0.1827    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    0.0961    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -1.1139   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654    1.2849   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    0.2926   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    0.1566    1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -1.0878   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    0.1304   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6248    0.3761   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    0.2404    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    0.3500    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    2.6099   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -2.3697   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853    0.3137   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    0.0718    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206   -2.0072   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997    0.1637   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    0.2202    2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    2.7657   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294    3.4257    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564    2.6667    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4 17  3  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71242834

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 0.19
16 0.14
17 0.48
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
3 -0.62
4 -0.56
6 0.31
7 0.07
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 3 6 7 8 11 12 rings
6 5 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
043F145200000001

> <PUBCHEM_MMFF94_ENERGY>
42.5379

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 16527529764481048220
11471102 20 18410577249606261896
11582403 64 16955860783895127909
11725454 13 17098580661671618781
12119455 92 18187918508619505416
12236239 1 17632579327113958048
12730499 353 18260261911619941367
13538477 17 17131826539179092833
13581323 91 15213019362262823233
13583140 156 16879045612034849552
13760787 19 18060419110635510407
14251717 144 18412548673838956234
15219456 202 18040433274191112037
15279307 12 18060136522745799375
15309172 13 18408890663119851536
15342168 16 18264781028268586548
16752209 62 16414614009570414645
16945 1 18338515227309475658
1813 80 17627811725107133958
18175812 5 17894921745050035650
18186145 218 18413390947190816196
19049666 15 17678737821838630221
19422 9 17632577140986076207
19786989 88 18407757028019165355
200 152 18272928289350124657
204376 136 18337957904016276832
20645477 70 18335417911559705663
21499 59 18340486763379864900
21618674 53 17417827153020780147
21639500 275 18412260640542052096
22079108 93 18057614363267065977
22112679 90 17060053709899482665
2255824 54 18342743966510601214
22802520 49 17898003530209061373
23419403 2 14643593590169988242
23526113 38 17681820818051683215
23557571 272 17095531651925090911
23559900 14 16660921072369863730
23598291 2 17917709067854404765
25 1 18410013225905689870
2748010 2 18264223550509266346
3060560 45 18411136905525710318
350125 39 17474397245508970264
4340502 62 18340784701636394387
474 4 18343306993710117536
495365 180 18264184985612975589
57096353 35 17632008749309461093
603831 33 17774715386049690633
621550 34 18187088338923095277
633830 44 18129958826650066076
77492 1 17632296752588670336
81228 2 17615127019928675610
8272917 22 18198354965695203235

> <PUBCHEM_SHAPE_MULTIPOLES>
334.49
7.09
2.29
1.35
1.87
1.57
-0.17
-3.34
-1
-2.6
-0.17
1.93
-0.25
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.14

> <PUBCHEM_SHAPE_VOLUME>
186.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$