387977
  -OEChem-03232323543D

 39 41  0     1  0  0  0  0  0999 V2000
    0.4328   -0.4020    1.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    0.3303    2.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.6276   -0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4351    0.7268   -0.7526 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0906   -1.5533   -0.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3908   -1.1277   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    0.7575   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -0.6651    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    0.3387    0.9500 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6225    1.9270   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -0.4015   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    1.7375    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -2.8398    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   -0.4662   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    3.2754   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954    0.2908    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   -1.3007   -1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    0.7023   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -1.8093   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178   -2.2060   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -0.8956   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    1.4535    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    1.0789   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -0.9881   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -0.6947    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    2.5688    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -3.4774    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -3.4099    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -2.6412    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    3.2782   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    3.5409   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    4.0600   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -0.5293    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175    0.6120   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199   -0.3487    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    1.2070    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532   -2.0122   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091   -0.6598   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537   -1.8808   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  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 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
387977

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 -0.28
11 -0.28
12 -0.29
14 -0.28
15 0.14
16 0.14
17 0.14
2 -0.68
26 0.15
3 0.28
33 0.4
4 0.14
6 0.14
9 0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
3 14 16 17 hydrophobe
5 3 4 5 7 8 rings
8 1 3 4 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0005EB8900000001

> <PUBCHEM_MMFF94_ENERGY>
44.4264

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.579

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17771311280538424937
12423570 1 17694238676595256818
13132413 78 18342455920007106973
13134695 92 18187915192630570196
13140716 1 18122907791656351712
13898156 1 17630355062478064921
14115302 16 17775006808413193541
14181834 199 18265613358765686828
14787075 74 17127589214528461552
14817 1 16312231669546889769
14993402 34 18341896320096216374
15375462 189 18201999958458364267
15906896 17 17106511164085744840
16945 1 18335425711183125684
18175812 5 13542456579465839175
19010151 120 18412256234005813698
19765921 60 17767975590003548001
20473742 2 18043796800635666596
21501502 16 18048038463488083858
21524375 3 17321534325341680821
22112679 90 17702967922889096129
2255824 54 18265612259090145295
232386 152 16988273300445433751
2334 1 17690563408618604348
23388829 49 18341898480459673028
23402539 116 18339632374400075254
23419403 2 16957260406832372516
23526113 38 17676205766697666467
23559900 14 16702308932012092516
23598291 2 18272094928408650541
25 1 18115311218617871380
2748010 2 16395227110652367924
34934 24 18338792312755587965
528886 8 18411134779089357626
63268167 104 18338523039796964836
6338986 31 18265884766207166854
68419 9 17487369085844985505
6992083 37 18127703638339143369
77492 1 18131357414040931619
7832392 63 18410853227225644805
81228 2 17825956914271260408
84936 182 17984986157023204513

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.83
2.65
1.26
2.7
1.03
-0.29
-1.64
0.6
-1.79
0.47
0.76
-0.03
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.46

> <PUBCHEM_SHAPE_VOLUME>
190.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$