6057
 OpenBabel05082101303D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -3.7143    0.6749    1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -0.4904    0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -0.3291   -0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259   -1.2087   -1.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    0.8361    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   -0.3996    0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5123    0.4808    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    1.3382   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -0.6952    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -0.0230    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.0100   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -1.0234    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -0.1707    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442    1.4484    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    1.4642   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -1.0209    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    2.2605   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -1.3743    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -1.6152   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696   -0.6255   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    1.6830   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -1.9406    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686    0.9016    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    0.2101   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  1  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
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6057

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
5
10
2
9
3
4
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 0.66
11 -0.15
12 -0.15
13 0.08
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.36
21 0.15
22 0.15
23 0.5
24 0.45
3 -0.57
4 -0.99
5 0.14
6 0.33
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
3 1 3 10 anion
6 7 8 9 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
000017A900000007

>  <PUBCHEM_MMFF94_ENERGY>
29.5515

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18412262843659880040
10219947 1 18186522111461266676
11062470 55 15410896253662896992
11401426 45 18261105297052020920
11471102 20 18113334232481526500
12500047 106 16630522916934866207
12932764 1 18410002251995437652
13221675 6 18408041814252208746
14144814 61 18342176669944489001
14911166 2 17967540069171124822
14993402 34 18342452651694918927
16945 1 18040425612306884240
17844478 74 16950282901446507589
18175812 5 16370729257278116047
18186145 218 17967814967787910312
190213 19 18411136952469397011
19422 9 18339647840350350847
200 152 18408878534243074853
20201158 50 17821447945607339322
20279233 1 16588023520004099123
20645477 70 17750221543853426163
21119208 17 18408884035890413790
22485316 2 16559030476163288094
23402539 116 17132110213153055625
23402655 69 18186796967803820653
74978 22 18129939112960920437
77492 1 18341896298674146625

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.94
7.34
1.2
0.9
2.08
0.13
0.02
-0.58
0.13
-0.63
0.05
0.62
-0.07
-0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
507.113

>  <PUBCHEM_SHAPE_VOLUME>
139.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
