82336
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.0234    0.7815    0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    0.5643   -1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -1.8002    0.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009   -0.5652    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    0.6309   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.5527    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    1.8397   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -2.8402   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -2.0339    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    0.6561    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    1.8523    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    0.6517   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    0.8158    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -1.4744    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    2.7784   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -2.4272   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -3.3404   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -3.6008   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -3.0568    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -1.3666    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -1.9249    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406    0.6661    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354    2.7934    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567    1.6981    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -0.0982    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    0.8792    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
82336

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 0.63
13 0.28
14 0.15
15 0.15
2 -0.57
22 0.15
23 0.15
3 -0.84
4 0.1
5 0.09
6 -0.15
7 -0.15
8 0.37
9 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 cation
6 4 5 6 7 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000141A000000002

>  <PUBCHEM_MMFF94_ENERGY>
60.5513

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18268712701470962383
13380535 76 18335136441378804025
14181834 199 17902778679159246967
14817 1 14003702991317979479
15669948 3 18193279813342598268
15775835 57 18412825776401744848
16945 1 18198915888149741261
20511035 2 18190460463301507691
20524608 308 18200876300429218878
20645464 45 18059859493007336360
20645476 183 17314811795226760526
20871998 184 18197504136578637598
21040471 1 18410020948030099821
21501502 16 18121497956220917153
23402539 116 18058153115469758495
23552423 10 17970923167280369837
23559900 14 18271537446750593244
241688 4 16323158513034977731
257057 1 17262142040024455270
2748010 2 18337401430799620039
305870 269 18338231548945873072
43471831 8 18333726905742021042
4663303 62 17983861081591209766
528862 383 18188765024861107139
53812654 25 18121501524963966335
54338 74 17905028601824297145
7364860 26 17982732969881542223
81228 2 17980768451793093547

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.81
3.81
2.62
0.98
1.17
1.87
0.16
-2.1
-0.79
-0.23
0.25
0.45
0.17
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
515.031

>  <PUBCHEM_SHAPE_VOLUME>
146.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
