85228
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.9904   -1.4374   -0.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    0.8763    0.4064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -0.2152    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -0.1368   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.1048   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -0.2089   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -0.1412    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    0.9283   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    2.2821   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -1.4894    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -0.3529    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534   -1.1631    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    0.5829    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.9810   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.7602   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -0.9265   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    0.8312   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -1.0777    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.6900    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -0.0629    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    2.3586    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    2.5236   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    3.0483    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -2.4768    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701   -0.3955    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85228

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
9
1
10
7
8
11
6
4
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
11 0.16
2 -0.62
24 0.15
25 0.15
4 0.14
6 0.17
8 0.17
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
6 1 2 6 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00014CEC00000001

>  <PUBCHEM_MMFF94_ENERGY>
19.3021

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342460360855272953
11132069 177 18343586235060877060
12251169 10 18343303690753341368
13024252 1 16226047773611603677
13897977 58 18411423947001653756
15219456 202 17845943918218672414
16945 1 18341349837337460597
17846911 113 18342737369082027961
20645464 45 17846783996351691766
20653085 51 11743834794036539974
20871998 184 18272655657637392719
21650355 55 18409443725910884010
23402539 116 18272641360139514343
23552423 10 17687195596245263821
369184 2 18407759226894688783
75552 356 18410578391787903342
90316 7 18334012753095853728

>  <PUBCHEM_SHAPE_MULTIPOLES>
216.41
5.98
1.62
0.82
6.8
0.71
-0.02
-1.18
1.8
-1.17
-0.05
0.28
-0.03
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.445

>  <PUBCHEM_SHAPE_VOLUME>
128.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
