5760
  -OEChem-04252400253D

 43 45  0     1  0  0  0  0  0999 V2000
    0.1614   -0.6148    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -2.7199    0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -1.7989   -1.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -0.6424    2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    1.9894    0.1550 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4579    0.7975   -0.7009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2434    2.2831    0.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2548   -0.3868    0.2761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2178    1.1167   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    2.1052   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    1.2486    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -0.2124    1.1992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2593    3.1059   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -1.6960   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -0.5240    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -4.0324   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -0.2529    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    0.4668    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -0.7294   -0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    0.7213    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -0.4749   -1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    0.2505   -1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    0.6102   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    3.2897    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -0.4237    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111    1.6009   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    0.2374   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    1.7690   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    3.0577   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    1.4832    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    1.4031    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -0.8652    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782    2.8330   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    3.4334   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    3.9656    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966   -4.2301   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -4.7550    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997   -4.1387   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.8418    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -1.3079   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705    1.2868    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   -0.8438   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615    0.4482   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5760

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
23
15
21
5
22
13
10
19
2
17
7
16
18
14
12
3
8
20
11
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
12 0.28
13 0.27
14 0.66
15 0.63
16 0.28
17 0.09
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
3 -0.57
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.81
6 0.27
7 0.27
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 cation
6 17 18 19 20 21 22 rings
8 5 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000168000000001

> <PUBCHEM_MMFF94_ENERGY>
63.9974

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337391526605678516
10764073 3 15906916658285906659
107951 10 18199477566898416455
11640471 11 17749383716040052728
11759241 127 18198346363129235284
121448 382 17749947873158813842
12173636 292 18266454296203616069
12553582 1 18192701465873944307
12596599 1 18341347629909510468
12788726 201 18335973247010904027
12969540 114 18263636265408666645
13224815 77 17240208729160885612
14142880 1 17676775305268277653
15163728 17 17834690292081233973
16752209 62 18338502063698690349
16945 1 18339343215790032809
17357779 13 17915725681969246215
1813 80 18051987105727464547
18785283 64 17544199281583561971
192875 21 16660913487431225900
20645476 183 18263079925108583433
20871999 31 18343576344036096197
20905425 154 17687169203275584241
21452121 199 17761203715130949591
21756936 100 16952003650651235132
21864079 5 17459775708044047348
22620623 9 18272652371944966383
23227448 37 18410295834585617924
23402539 116 18261111902975433860
23419403 2 17542467945448201484
23557571 272 18272085032914795960
23559900 14 18129662998799824866
458136 41 17836934404261544929
4921388 177 18271534138781502742
633830 44 17240779350173836926
7615 1 17677592238365682994
81228 2 18270666658688660523

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
6.94
3.26
1.72
8.65
2.05
-0.26
-1.18
2.18
-5.06
0.46
0.69
0.06
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.282

> <PUBCHEM_SHAPE_VOLUME>
234.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$