13252
  -OEChem-10171906573D

 28 28  0     0  0  0  0  0  0999 V2000
    1.5913   -0.0006   -0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    0.0023    1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727    0.0004    0.5165 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -0.0005   -0.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    1.2079   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -1.2081   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096    0.0001    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -0.0004   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    1.2076   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -1.2082   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305    2.5178    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -2.5176    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   -0.0003    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601   -0.0003    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    2.1434   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -2.1442   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    2.6139    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    3.3640   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    2.6141   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -2.6139   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -3.3640   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -2.6132    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    0.8694    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -0.8685    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547   -0.0011   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552   -0.8883    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -0.0062    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486    0.8942    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13252

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.15
11 0.14
12 0.14
13 0.78
14 0.3
15 0.15
16 0.15
2 -0.57
23 0.4
24 0.4
25 0.37
3 -0.9
4 -0.73
5 -0.14
6 -0.14
7 0.1
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000033C400000001

> <PUBCHEM_MMFF94_ENERGY>
47.959

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412548720951513310
12119455 92 17203607060286396301
12251169 10 18408324384551087980
124424 183 17775279422803768178
12500047 106 18338791213370697060
13024252 1 14129058097658427397
13140716 1 18267032841515039921
15219456 202 18059299738604327822
15375462 189 17822006540669527410
15653759 3 18202280329601638602
16945 1 18410866460056332775
17804303 29 18341899622904915616
19049666 15 17844539807425744470
19422 9 18114183051564128870
200 152 15502371236127429696
20510252 161 18271529684863883497
20645464 45 17989490709984750957
20645477 56 18340489971720714268
20645477 70 14273721938121404352
20871998 184 18272375312337346711
21650355 55 18338796835546165147
22445834 79 17967526840133789682
23175994 123 17060346219143016480
23402539 116 18341323449306314127
23557571 272 18201452350259928532
23559900 14 18200036123849490414
2748010 2 17976839600958406335
43471831 8 18261392195971780466
75552 356 18409449197693898781
77492 1 17676214584624045854
81228 2 18339936977896786199

> <PUBCHEM_SHAPE_MULTIPOLES>
266.41
6.91
2.02
0.84
8.9
0
0.05
0
1.53
-2.77
0.07
0.31
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.269

> <PUBCHEM_SHAPE_VOLUME>
153.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$