6813036
  -OEChem-04182419363D

 22 22  0     0  0  0  0  0  0999 V2000
    3.4998   -1.2027   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -0.5952   -0.2111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    0.3173   -0.4389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -0.2962   -0.3714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    1.8550    0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    1.2439    0.2843 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.2878    0.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634   -2.2103    0.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -1.0483    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587    0.1171   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    0.5184   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    0.1494    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -1.1362   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    1.1204    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.2170    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -1.6360    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346   -1.7122    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013    0.9919    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177   -0.5500   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    0.4536   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -3.1539    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045   -2.1116    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  3  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6813036

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
8
13
17
10
15
16
14
7
6
4
1
5
12
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.27
11 0.66
12 0.45
13 0.63
14 0.36
2 -0.54
21 0.37
22 0.37
3 -0.31
4 -0.5
5 -0.21
6 -0.45
8 -0.8
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 6 acceptor
1 8 donor
3 4 5 11 cation
5 5 6 7 11 12 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
0067F56C00000002

> <PUBCHEM_MMFF94_ENERGY>
31.3783

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131633378458557207
11471102 20 18411131450574177381
12932764 1 18271252745609630877
14251717 144 18340480149135757247
14252887 29 18060143102698974246
15219456 202 18261394502721918603
161256 15 18411412899997602356
20201158 50 18333732390404695259
20279233 1 18114459054509852875
20645477 70 18342734126729866575
20708731 107 18261962954365123876
20715346 28 18114463487026774619
20871998 22 18129667374759687038
2748010 2 18268696247804841692
581208 293 18339915030070545711
7364860 26 18272647999805675112
8809292 202 18186806876557272467

> <PUBCHEM_SHAPE_MULTIPOLES>
226.8
6.09
1.97
0.77
5.06
0.33
-0.12
-1.93
0.47
-1.55
-0.31
0.42
-0.12
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
458.82

> <PUBCHEM_SHAPE_VOLUME>
134.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$