19958
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -4.2375    0.8800   -1.2973 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694    1.4782   -0.0898 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    0.0396    0.8501 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -0.7752   -0.4183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.1648    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -0.5715   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    0.8843    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064    0.6809    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -1.4172    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -1.6207   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    0.3965   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    0.1897   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    1.8635    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    1.5554    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -2.2426    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -2.5999   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19958

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.27
10 -0.15
11 0.57
12 0.57
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.27
3 -0.48
4 -0.48
5 0.18
6 0.18
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00004DF600000003

>  <PUBCHEM_MMFF94_ENERGY>
37.2303

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18336543940658426092
11062470 55 18186805781182115848
11401426 45 18272080587254314410
11543360 7 15482671307730701360
12119455 92 18186792578494787662
12251169 10 10665238020994551157
13380535 76 18271812341199193382
13760787 5 18202007590208638651
14325111 11 18341621412135089546
14897335 6 18341895216606209998
14911166 2 18201719561032719509
14993402 34 17132111355350424053
16945 1 18272097066949052698
18186145 218 18338248084638462982
19026448 4 17530973466160033163
19026448 5 15985112872685180322
20281407 28 12679458686185428077
20528008 55 18343865541416804440
20645477 70 18341899536974506094
20871999 31 18059562642532957863
21256008 61 16917058984296695185
21293036 1 18272368676623053207
21499 59 18413107264326725735
231179 274 18040149604401717180
23402539 116 16950563324800010227
23402655 69 18200868483926434837
23557571 272 17386869252321645959
23559900 14 18272939336807726878
2748010 2 18056479692847113514
57096353 35 17704072888914302333
633830 44 18059029284270923365
7364860 26 18271815567125983526

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.69
7.51
1.49
0.92
0.17
0.24
0.08
-4.11
2.14
0.48
0.15
-0.66
-0.15
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
496.813

>  <PUBCHEM_SHAPE_VOLUME>
143.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
