115224
 OpenBabel05082101313D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.1388    0.5056    1.3706 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   -1.1167    0.9752 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -0.6134   -0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    1.0604   -0.5134 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    0.6446    1.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239    1.5621    0.5953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -1.8117    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    0.0707   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -2.4859    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -0.0573   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.1653   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   -0.1219   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    0.5398    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.0254   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    0.3586    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098    1.3252    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -1.5789    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -2.4975   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    1.0817   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -0.4879   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -3.1126   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -3.0988    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -0.4193   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    0.8055    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -0.2462   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  3  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
115224

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
11
10
13
1
15
3
14
6
7
4
12
9
5
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.64
11 -0.14
12 -0.15
13 0.16
14 -0.15
15 0.49
16 0.66
2 -0.37
23 0.15
24 0.15
25 0.15
3 -0.79
4 -0.56
5 -0.62
6 -0.56
7 0.37
8 0.51
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
3 3 4 10 cation
3 4 6 16 cation
5 2 3 7 9 10 rings
6 5 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0001C2180000000B

>  <PUBCHEM_MMFF94_ENERGY>
42.8891

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

>  <PUBCHEM_SHAPE_FINGERPRINT>
12077114 3 18131067173088632970
12236239 1 17167864192436451935
12251169 10 17458346325431194037
124424 183 17989210330583461830
12500047 106 18411419522562833702
12553582 1 15864059980104881800
12633257 1 18334289881460022908
13675066 3 18342459257534104558
13760787 5 15646772310243440630
14178342 30 18260547861314965890
15295992 7 18201717370752470705
15375358 24 17989485234276046808
15375462 189 16443060608331644772
15653759 3 18342745164553015810
1813 80 15864352398727360678
18186145 218 16845305946347385998
19049666 15 18129398024248884054
19107657 47 17060626594254716630
19422 9 17095527339556567710
200 152 15068891005843578954
20279233 1 18131634504045898302
20300324 65 11023831699210031370
20645477 70 16917074313372325564
212916 134 18410006611661296587
21618674 25 18130786728772334615
22112679 90 17458909352446146198
22926399 37 15267339630479132017
231179 274 17274821385320779640
23402539 116 18201145611847589701
23402655 69 15769773537454661821
23500284 214 18272092682246314337
23503953 91 18040712584826149796
23503958 8 17968093200286294490
23557571 272 18200892762943854191
23559900 14 18341625789329263382
276578 36 18261676965293304315
2871803 45 8286200535077508457
2916195 48 18059850654107222225
312423 11 17386861679782788638
351380 180 17989483000624306945
495365 180 17917146092115465958
5104073 3 17822575018430936384
5706482 22 18333730221915611611
58807428 26 18041000596759150059
77492 1 17168148991475399798
83771 10 13767927905456036381

>  <PUBCHEM_SHAPE_MULTIPOLES>
315.07
9.06
1.69
1.37
2.3
0.89
0.11
-3.54
-3.7
-2.53
-0.32
1.19
-0.09
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.498

>  <PUBCHEM_SHAPE_VOLUME>
184.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
