6428782
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.9627   -1.1277   -0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -0.5202    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -0.5721    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    0.2624   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    0.8077    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    1.1078    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    0.0421   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -1.5431    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -0.0669    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.1274   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.1366    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    1.3245   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.1402   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    0.1941   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    1.5995    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    2.1153    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    0.3826   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428782

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
14
15
5
18
21
9
24
17
2
22
20
6
25
12
7
13
4
11
8
16
10
26
23
19
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
15 0.15
16 0.15
17 0.06
3 0.14
5 -0.29
6 -0.14
7 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0062186E0000000E

>  <PUBCHEM_MMFF94_ENERGY>
9.7917

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 11887665187141601351
14390081 3 14996282552216673885
16714656 1 17385723603917715021
20096714 4 7853570167473535640
21040471 1 17168132468846832401
23552449 11 16630231593450374851
24536 1 18337669840359391161
29004967 10 18341898527672502568

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.57
1.11
0.85
0.95
0.01
0.06
-0.32
0.91
-0.38
-0.06
0.25
0.05
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
250.586

>  <PUBCHEM_SHAPE_VOLUME>
88

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
