9502
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.6809   -2.4009    0.7435 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    0.1366    0.5601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    0.4799    1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -1.0229   -1.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    0.6781   -0.9268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -0.3441    0.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434    0.5328   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.7014   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    1.6285   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -0.2845   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -0.8442    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    1.4858   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    0.2496    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   -1.2617    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614    1.6682    1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    1.6337   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -1.5591   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    2.5957   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    2.3487   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -0.6923    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422   -1.8269    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329   -1.9551   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    2.3697    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089    1.4517    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    2.1432    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9502

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
23
48
46
42
44
49
7
45
39
40
43
47
4
11
22
27
31
3
12
30
41
24
2
26
34
29
10
6
21
36
19
13
28
37
5
15
20
32
17
16
35
14
25
33
9
18
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.69
11 0.18
12 -0.15
13 0.18
14 0.3
15 0.28
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.18
3 -0.32
4 -0.57
5 -0.55
6 -0.32
7 0.12
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0000251E00000017

>  <PUBCHEM_MMFF94_ENERGY>
57.4701

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18186239528541229720
12032990 46 18187078434870980990
12251169 10 18412267250406978375
12932764 1 17775564264502121497
13296908 3 17531523187814701078
13764800 53 16558484010616128393
14252887 29 18343023285645760006
15209294 21 18131346393566378600
15309172 13 18410569608822753118
15375462 189 18342451564994398378
15527383 91 18194689168237658602
16945 1 18260542342724517716
200 152 18339350976822427407
20201158 50 17749105603822352778
20279233 1 17458339736666609695
20281475 54 18113903723838990054
20645477 70 17968361403782288134
21061003 4 17530688722829495189
22445834 79 18412826884497895663
23402539 116 16271632499518641781
23557571 272 15051727625355507093
23559900 14 13840261533459436460
2748010 2 18046327649265171950
77492 1 18202280329158513876
81228 2 17242434032963159284

>  <PUBCHEM_SHAPE_MULTIPOLES>
290.73
7.39
1.91
1.26
0.32
0.47
0.08
0.93
-2.35
0.67
-0.29
-1.24
-0.08
-0.95

>  <PUBCHEM_SHAPE_SELFOVERLAP>
575.873

>  <PUBCHEM_SHAPE_VOLUME>
175.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
