52800564
  -OEChem-05072404583D

 33 35  0     1  0  0  0  0  0999 V2000
   -0.3672   -1.2797    1.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836    2.4111    0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    0.2602   -0.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -3.2140    0.5905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921    0.3303   -1.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -1.1657   -0.4875 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5646   -1.7218   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.6499   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    0.4877   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -1.8689    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -0.6829   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    1.6224    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    1.2314    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    0.4506   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    1.5948    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    0.8119   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414    0.9219    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    0.5106    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768   -0.0595   -1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    0.0093   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -1.2939   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -1.7852   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -2.6921   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221   -1.5632   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970    2.5206    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735    0.4508   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552    2.4709    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -3.7953    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -3.6731   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    1.3119    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    0.5798    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -0.4432   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5547   -0.3175   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52800564

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.57
11 -0.15
12 -0.15
13 0.54
14 -0.15
15 -0.15
16 0.4
17 -0.15
18 -0.15
19 0.16
2 -0.57
20 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
29 0.37
3 -0.48
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.8
5 -0.62
6 0.36
7 0.14
8 -0.14
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 acceptor
5 3 6 7 8 9 rings
6 5 16 17 18 19 20 rings
6 8 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0325AC3400000001

> <PUBCHEM_MMFF94_ENERGY>
71.4114

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.608

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18409445924928981557
11578080 2 16412091939637985707
11680986 33 18052815046451619896
12011746 2 18409737248867056516
12035758 1 18337676441560530449
12236239 1 17775849004297724213
12403259 415 18113899325523577476
12403260 363 18339074892045425800
13140716 1 18267864063826753128
13380535 76 18413108377118822678
13583140 156 16805317838069362600
14787075 74 18343020025333013537
15209289 33 18342460343865411889
15852999 172 17241054205925638203
16945 1 18341608157987352886
17349148 13 18412259532614446152
18186145 218 18408885118169437996
19422 9 17703791388452494701
19784866 240 15266519322407624316
200 152 17275106132814520158
204376 136 18259987093130551734
20602899 9 16128385916806854710
21033648 29 18040980856968430700
21267235 1 18131359604379177509
21524375 3 18412823590579882534
23227448 37 17315083396369427308
23402539 116 18412540985979417204
23419403 2 17199384042457106299
23559900 14 18410858789693134844
25 1 18413108346853526638
2748010 2 18125731320900918654
2871803 45 18340199700782785597
34934 24 18198625437230004305
4340502 62 18335150774074963699
474 4 18341613745486935020
633830 44 18340771450928894069
69090 78 18410855481766697522
81228 2 17681556162024648067
9709674 26 18272660034572914766
9981440 41 16693263498526674841

> <PUBCHEM_SHAPE_MULTIPOLES>
384.91
7.92
2.25
1.15
0.61
0.97
0.07
-2.33
-1.05
-0.69
0.57
0.8
0.32
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.014

> <PUBCHEM_SHAPE_VOLUME>
205.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$