708857
 OpenBabel05082101313D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.1949   -1.3807    0.0669 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -0.8956   -0.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    1.4889   -0.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993   -1.1623    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    0.0436    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060    1.2948   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070    0.4211   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -2.0632   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514    0.7180   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -0.1512    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.0099    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    1.1740    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    0.9250    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129   -0.4223    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537   -2.0450    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -1.3648   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065    0.1475    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454   -0.0918    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    1.2565   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    2.1668    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -1.9347   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194   -2.8874   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -2.4406    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    1.5995   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -0.9343    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    2.1660    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    1.6948    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8897   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
708857

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
8
4
9
2
5
1
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 -0.11
11 -0.01
12 -0.15
13 -0.15
14 -0.11
2 -0.79
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.7
4 0.37
6 0.25
7 0.49
8 0.37
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 3 7 cation
5 1 11 12 13 14 rings
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000AD0F900000008

>  <PUBCHEM_MMFF94_ENERGY>
40.9229

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187077347901708301
10608611 8 18412539929475543024
10616163 171 18340207500396363926
11132069 177 18408598180041935768
12251169 10 18410575102001346700
12500047 106 18342450461087550446
12932764 1 17632284718390863830
13675066 3 18187087256026964217
14144814 61 18410008827806398848
14325111 11 18410291402273703164
14445660 50 18412549811878637184
15196674 1 18410573976672585166
15219456 202 18272938180506930822
15375358 24 18202563973426174294
15536298 74 18412262805358738442
17834074 16 18411420596563029550
18186145 218 18341897355309947892
190213 19 17676488349717780421
19050596 39 18409163333708991552
19422 9 18260551142658858822
200 152 17775280569043097575
20279233 1 17989211442927250646
20510252 161 18343586213781486121
20528008 55 18342171180738907757
20645477 56 18411414033805651928
20645477 70 18272652290741897718
21267235 1 18409175423662420378
22485316 2 18410008832069756562
23402539 116 18201711847720024445
23402655 69 18411138035244384220
23463225 33 18408322159684201654
23559900 14 18271805679926313942
3545911 37 18412546509481342088
42 15 18334577927852253786
4214541 1 18410855443075088056
449060 50 18411139155903937252
474 4 17241896582678791436
5104073 3 18410291419653942408
58051976 100 18409450301685298750
69090 78 18413385440768611367
77779 3 18410294709514565624
9709674 26 18412549825022521694

>  <PUBCHEM_SHAPE_MULTIPOLES>
282
9.23
1.7
0.67
2.75
0.43
-0.02
-0.86
-0.83
-0.45
0.12
-0.11
0.01
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
574.625

>  <PUBCHEM_SHAPE_VOLUME>
164.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
