33775
 OpenBabel05082101303D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.9860   -2.3245    0.5023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2334    0.1546    0.4313 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    1.2567    1.7459 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -0.9173    1.7936 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -2.2631   -0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305    0.0445   -0.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657    1.2993   -0.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509    0.6571    0.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584    0.0552   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    0.0977    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    0.1066   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.0215   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -1.1106   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    0.3145    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    0.0731   -1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278   -0.9026    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    0.0306   -2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    1.4081    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    0.1513    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658    1.8474    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    0.1231    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -0.0123   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.0793   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    0.0043   -3.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    2.4338    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700   -0.1093    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5539    1.7641    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364    1.9991   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    2.7314    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 18  2  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
33775

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
7
2
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.14
10 -0.15
11 -0.14
12 -0.15
13 0.62
14 0.11
15 -0.15
16 0.15
17 -0.15
18 0.38
19 1.16
2 -0.34
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.06
26 0.4
3 -0.34
4 -0.34
5 -0.57
6 -0.11
7 -0.51
8 -0.87
9 0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000083EF00000005

>  <PUBCHEM_MMFF94_ENERGY>
71.5389

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17894917360342328043
11132069 177 18341059557804465117
11471102 20 15913333468364319908
12119455 92 17060616702760209974
12236239 1 17603876606114531284
12403259 118 17773294937496873824
12403259 327 18342163467399735266
12403259 415 17775301472791534151
12553582 1 16009020675474367906
12616971 3 17022907860759091621
12633257 1 18413100671673434104
12788726 201 17608956491886055187
13583140 156 18201142304896676046
13675066 3 17749108876835313081
13760787 5 16515689974006368199
15219456 202 17417821642197937759
15342168 16 16343417418567233168
15375358 24 17846781793286676429
15842332 3 17387429032362707111
16752209 62 18263657302179516111
17980427 23 18340203098075809821
1813 80 16588308216370214838
18186145 218 17702403804762455967
19078846 21 18186808005822409093
19422 9 17386294301913296259
200 152 16225760839562706829
20279233 1 17775012275389603399
204376 136 16200431416100539724
20600515 1 18411420613769863677
20645477 70 15140685791069957152
21065201 7 18341066158826658783
212916 134 18411418384770786771
21728266 224 18262232326514618163
21756936 100 17697580441321925760
2255824 54 16443924880658813646
22854114 59 16988565718603149372
23402539 116 18272643550404036629
23503953 91 18040718069298803341
23532345 1 16487259850170173956
23557571 272 18130240344877110607
23559900 14 18270981062952672806
4072396 5 18114184082393307149
474 4 14548723045907059594
495365 180 17417531302440714583
5104073 3 18114752636830897697
573450 72 18186523232737933211
77492 1 17603878831060480607
7970288 3 15719942520007177816

>  <PUBCHEM_SHAPE_MULTIPOLES>
370.83
10.55
1.72
1.6
1.74
0.76
-0.46
-1.53
4.1
2.75
0.13
-2.51
-0.24
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
786.328

>  <PUBCHEM_SHAPE_VOLUME>
209.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
