103034
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -1.9874    0.6181   -0.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -0.5279   -0.5004 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3246   -0.2198   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -1.7531    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    0.9881    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907    0.3177   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    1.0906   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -1.2566    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    1.3741   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.9733    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    0.3421    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -0.7473   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -2.6640   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -1.9709    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -1.6998    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    1.2010    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    0.2477    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    1.9196    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569    1.2569   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763   -0.3272    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -0.1187   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    1.9174   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945   -2.2962    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    2.3969   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -1.7770    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    0.5623    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  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>
103034

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.81
10 -0.15
11 -0.15
2 0.41
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
5 0.27
6 0.27
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
6 3 7 8 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>
0001927A00000004

>  <PUBCHEM_MMFF94_ENERGY>
42.8533

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17313094255048346990
13380535 76 18410570695296634511
14144814 61 18410856533885862112
14325111 11 18409445886564296453
14993402 34 18411136896550419854
15775835 57 18336269019501044444
16945 1 18337397045574713652
18186145 218 18339641131917376805
19973954 147 18338802320124294120
20201158 50 18408600344652705414
207724 885 18335987458719744954
21040471 1 18265614480062958284
21501502 16 18262235645970196622
23235685 24 18412256233683956397
23402539 116 17417799630875810517
23402655 69 18340474596122754661
23552423 10 18188491405553628070
2748010 2 18337676441792631894
29004967 10 17385730166580348336
3248919 1 18202566172248950190
369184 2 18259982690963081635
5084963 1 18200024041293947201
528886 8 18408878555733631674
63268167 104 18409166593278101760
8030462 33 18131073744341194516

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.67
1.58
0.83
0.62
0.29
0.15
-0.55
0.01
-0.11
0.13
0.33
-0.13
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
450.143

>  <PUBCHEM_SHAPE_VOLUME>
130.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
