73812
  -OEChem-04252421053D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.2768    2.2733    0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697   -2.3577    0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -0.0531    0.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -0.0915    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496   -0.0112   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    0.6973    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -0.6891    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -0.0238    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    1.1137    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296   -1.1792    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    1.4580   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -1.3880   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    0.1179   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    0.7713   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -0.6379   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -1.0202    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    0.7520    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -0.8496   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193    0.9034   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561    0.7978    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836   -0.9586    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    2.5411   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -2.4711   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354   -0.7040   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3688    0.1043   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1097    1.0611   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526    1.3295   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.1461   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73812

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.54
11 -0.15
12 -0.15
14 -0.15
15 -0.15
2 -0.57
22 0.15
23 0.15
27 0.15
28 0.15
3 -0.42
4 0.3
6 0.09
7 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
5 3 6 7 9 10 rings
6 6 7 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001205400000001

> <PUBCHEM_MMFF94_ENERGY>
24.8851

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.464

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18192447289634896804
11401426 45 18413103983071769328
11471102 20 18410013238706215292
12236239 1 17703798007371475393
12730499 353 18040716936181902323
13380535 76 18411989082977384146
13571099 22 18410299116061269110
14251717 144 18412544301583263407
14576447 43 18131061667225630287
14911166 2 18410301315279788086
14993402 34 18131354124180275151
15848700 24 18343581828472157532
16945 1 18339098037729510114
18186145 218 18333735706192852431
200 152 18131351882012226104
20645477 70 18411421683105684319
21501502 16 18194691358423118136
21637258 2 15554165874537302788
221357 26 18338505379799149813
221490 88 18123471837385966219
22713019 99 18272377455541766990
231179 274 17458619017205020117
2334 1 17907591572646234178
23402539 116 18201438047422343796
23402655 69 18411415094989375037
23559900 14 18341337794755817952
25 1 18334010584369036187
2748010 2 17980496864353006344
2871803 45 18410290277171704317
3060560 45 18409161108589222663
3286 77 16917065517147570554
34934 24 18339357582597919602
4047638 21 17603303747893032489
4072396 5 18262221271236688882
4990 188 18273500069819590935

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
8.15
1.75
0.86
9.2
0.05
-0.08
-0.29
-3.37
-0.98
0.21
0.52
-0.02
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.511

> <PUBCHEM_SHAPE_VOLUME>
165.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$