6796974
  -OEChem-04242401363D

 20 20  0     0  0  0  0  0  0999 V2000
    3.3153    1.0870   -0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534   -1.3335    0.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -1.7759    0.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    0.4724   -0.2229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -0.0428   -0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    0.9095    0.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    2.1518    0.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -0.1777    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -0.4318   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    1.0650   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -2.2537    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5041    0.3297    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -3.3290    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -0.9040    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    1.7481   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280   -0.5677    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118    0.0769   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    1.0543    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    3.0689    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    2.0890    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  3  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  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
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6796974

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
5
7
11
3
10
8
6
4
2
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.63
11 0.6
12 0.27
13 0.06
14 0.36
15 0.36
19 0.37
2 -0.66
20 0.37
3 -0.66
4 -0.5
5 -0.31
6 -0.63
7 -0.8
8 0.45
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 6 donor
1 7 donor
3 2 3 11 cation
3 3 4 9 cation
5 2 3 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
22

> <PUBCHEM_CONFORMER_ID>
0067B6AE00000001

> <PUBCHEM_MMFF94_ENERGY>
26.0517

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.937

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18411698751450847145
11471102 20 18410570652605099645
13380535 76 18408321115928222338
14251717 144 18410849937280280151
14325111 11 18410011039920278071
15501101 241 18187931612548875549
15775835 57 18411983584954859381
170605 34 18334576836920076155
20606313 2 18410571751921639421
20645477 70 18339073775644202895
20871998 22 17838335177253200590
21040471 1 18265328589775549126
21524375 3 18337387240043161542
23402655 69 18341887464459383317
2748010 2 17979074113212454108
449060 62 18410578375061909709
53812653 166 18411980303726458728
7364860 26 18341614754772562278
81228 2 17470999749777337674

> <PUBCHEM_SHAPE_MULTIPOLES>
211.2
5.66
2.06
0.61
7.36
0.51
0
-2.46
-0.17
-1.5
0.22
-0.05
-0.04
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.395

> <PUBCHEM_SHAPE_VOLUME>
124.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$