5469189
  -OEChem-04192418503D

 22 22  0     1  0  0  0  0  0999 V2000
   -3.5048    1.1595   -0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.6001   -0.2005 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.9380   -0.3053   -0.4829 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    0.3034   -0.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -1.8617    0.0701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -1.2457    0.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    0.9992    1.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    2.2257    0.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199   -0.5169   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -0.1502    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.1102   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    1.1394   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -2.2374    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -1.1161    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323   -0.4352   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.9940    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    0.5530   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -3.2825    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    1.4146    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    1.7422    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    3.1654    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066    2.1372    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5469189

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
40
43
36
21
28
42
29
45
23
41
7
17
32
26
44
27
22
31
37
34
18
46
13
20
24
39
11
15
25
30
33
10
14
19
2
38
16
1
12
35
4
5
8
6
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.45
11 0.27
12 0.63
13 0.6
14 0.36
18 0.06
19 0.36
2 -0.27
20 0.36
21 0.37
22 0.37
3 -0.31
4 -0.5
5 -0.66
6 -0.66
7 -0.72
8 -0.8
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 4 5 9 cation
3 5 6 13 cation
5 5 6 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0053740500000003

> <PUBCHEM_MMFF94_ENERGY>
29.6943

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.939

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342737468325192192
124424 183 18059858342441053438
12500047 106 18410290315989966166
12716758 59 18412263947582467682
12932764 1 17774164633940592158
13024252 1 12179835126493744591
13380535 76 18339080393381775287
14325111 11 18409451379774752966
14897335 6 18335979770791790047
15775835 57 18040998410377845552
17846911 113 18411412895707896833
20510252 161 18339929328000863162
20524608 308 18412828018469956470
20645464 45 18272379671576034662
20645477 56 18409732880605845220
20828058 34 18410576158468375485
20871998 184 18198633309377498391
21524375 3 18267582416571192071
23402539 116 18342168995033246663
23559900 14 18342458137001197548
2748010 2 18264223425955331839
305870 269 18117559513732610811
3071541 236 18187358857179992043
6333449 129 18412827997047406199
7364860 26 17909266888627185767
75552 356 18335703879188025244

> <PUBCHEM_SHAPE_MULTIPOLES>
226.8
5.96
2.03
0.74
5.88
0.36
-0.1
-1.95
0.35
-1.7
-0.28
0.32
-0.1
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.525

> <PUBCHEM_SHAPE_VOLUME>
134

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$