10836
 OpenBabel05082101303D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -2.2141    0.9779   -0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801   -0.4373    0.1131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7522   -0.8305   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -0.3829   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494   -1.2629   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    0.8613   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -1.2245    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    1.3968    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534    1.2747   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.8111    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    0.4384    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -0.6047    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -0.4526   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -1.9233   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -2.3313   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -1.0299   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -1.1305    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    1.1429   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    1.5193   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -2.1983    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    2.4904    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    1.1082    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    1.0284    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329    2.2473   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512   -1.4619    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    0.7602    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10836

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5
7
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 -0.15
11 -0.15
18 0.36
19 0.15
2 0.27
20 0.15
24 0.15
25 0.15
26 0.15
3 0.14
4 -0.14
6 -0.15
7 -0.15
8 0.27
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 4 6 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00002A5400000002

>  <PUBCHEM_MMFF94_ENERGY>
22.4726

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17240759627230222790
12138202 97 15051436258858137044
12162725 195 18410854373717739803
12251169 10 18335141951547583601
12696612 119 18259991474039489324
12932764 1 17822293444300361631
13764800 53 17488761003446903481
14144814 61 18334292076066563115
14325111 11 18411418431677738950
15775835 57 18413395336357495721
16945 1 18190736436424923870
17834069 15 18189048707440477732
201361 129 18408608071736655992
20279233 1 15068615015408067761
20281407 28 15647049352471042914
20653091 64 18114177566542628314
20711983 171 18202284701456391541
20711985 344 14635966995262409206
20871998 22 18119521043104934418
22445834 79 18261386745668428531
22802520 49 15768118733799965009
230 275 16271928194667832114
2748010 2 17327169949324580710
3248919 1 18341887481058984151
81228 2 15981980548746905655

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
5.62
1.54
0.93
1.93
0.16
-0.01
0.84
-1.38
0.48
-0.1
-0.05
0.05
-0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.318

>  <PUBCHEM_SHAPE_VOLUME>
131.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
