4909
 OpenBabel05082101303D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -1.6278    1.8970    1.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -1.0367   -2.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -0.3392    1.6583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -1.8673   -0.1624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    0.3169   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    1.5039   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    0.0339   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    0.7263    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -0.9081   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -1.7018    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    2.7273   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -0.2684   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    0.0852    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -0.5240   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -0.1703    1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829   -0.4748    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.7531   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    1.2568   -2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -2.3444    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   -2.0006    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.1536    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -2.7209   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    3.3699   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    2.5432   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    3.3533   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -0.3271   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    0.3294    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761   -0.7644   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -0.1294    2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -0.6737    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4909

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.6
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
21 0.37
22 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
4 -0.73
5 0.27
7 -0.14
8 0.57
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
6 3 4 5 8 9 10 rings
6 7 12 13 14 15 16 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>
3

>  <PUBCHEM_CONFORMER_ID>
0000132D00000005

>  <PUBCHEM_MMFF94_ENERGY>
55.6387

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.556

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13567702251234526813
12491281 212 13110688185965664034
13024252 1 17313662646672506861
14817 1 14227358134926982021
15557651 10 17911804574159012576
15906896 17 17678451970422243789
16945 1 18128000570649873283
19868273 325 18259707808814041300
200 152 16950565510421347330
20361792 2 18262236745492451918
21524375 3 17397809195128359548
23419403 2 17407344503677536041
25 1 16840242489053649384
298252 57 14709980594769081263
598444 67 17543375768322076070
81228 2 18337940208429588772

>  <PUBCHEM_SHAPE_MULTIPOLES>
307.57
3.89
2.02
1.82
3.6
0.95
-0.34
-1.44
0.06
-1.16
0.36
-0.7
0
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
658.373

>  <PUBCHEM_SHAPE_VOLUME>
167.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
