57369398
  -OEChem-05082408113D

 29 30  0     0  0  0  0  0  0999 V2000
   -6.2118   -0.3624   -0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -2.1635    0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    2.4947   -0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    0.2578    0.0662 C   1  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -0.2548   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.4759    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -0.4793   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -0.8662   -0.5806 C   1  0  0  0  0  0  0  0  0  0  0  0
   -2.9746    1.1731    0.6665 C   1  0  0  0  0  0  0  0  0  0  0  0
    2.2368    1.0298   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -1.3280    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -1.0747   -0.6274 C   1  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    0.9647    0.6199 C   1  0  0  0  0  0  0  0  0  0  0  0
   -4.8668   -0.1592   -0.0271 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.9690   -1.1166    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    1.2410   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814    0.1678    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    1.4983    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -1.5137   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -1.5943   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    2.0545    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    1.8828   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -2.3318    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -1.9493   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0159    1.6851    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    0.3326    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6568    0.3672    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -2.9761    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    3.1152   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  3  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 26  1  0  0  0  0
M  ISO  6   4  13   8  13   9  13  12  13  13  13  14  13
M  END
> <PUBCHEM_COMPOUND_CID>
57369398

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.08
16 0.08
17 -0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
28 0.45
29 0.45
3 -0.53
4 0.03
5 0.03
6 -0.18
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 3 donor
6 4 8 9 12 13 14 rings
6 5 10 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
25

> <PUBCHEM_CONFORMER_ID>
036B633600000002

> <PUBCHEM_MMFF94_ENERGY>
49.0605

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18341049713386098653
10912923 1 18202005430114369577
10937287 8 17249787902180643172
11287383 113 18186803616724314155
12107183 9 17764594209405955081
12236239 1 18411982464569521789
12616971 3 18343016688201330103
13167372 99 18341335483705054713
13167823 11 18412261731347876115
13533116 47 18409446981448881474
13760787 5 18413100676226552511
13911852 28 17901660471951217066
14528608 73 18340491170069292220
15196674 1 18411419497019889657
15242433 33 18341612646339005471
17834072 33 18412544327416247343
17844677 252 18335707109125023949
18186145 218 17603302648260118098
19050596 39 18343864402812582067
200 152 18341891883616499907
20279233 1 16298387963465052705
20281475 54 18343293795138323791
20612939 158 18334299773175523900
20645477 70 18408323259502024830
21033648 29 17095511907601956205
21065198 48 18341616996856176065
21267235 1 18412553084643840078
22646028 1 18413387622643425339
23402539 116 18060131012793050565
23402655 69 18341614845351588116
23557571 272 16056616330122128657
23559900 14 18409445924981553930
29717793 49 18201718423135314365
300161 21 18343013415230502525
3004659 81 18272092673651085478
34797466 226 16486980651531814113
3545911 37 18335423503638546276
42 15 18410857629091934031
4214541 1 18340487768602821585
474 4 18115310123680993524
5104073 3 18341897393795842883
522135 26 18334859416067274774
5281201 14 17822008683932145860
5374978 207 17917708002549190336
542803 24 18408324389020050593
559249 180 18268425737921790123
573450 72 18130784534355165755
67856867 119 18342169007944671528
7495541 125 17703784855643674939
77779 3 18411702088550596421
90127 26 17603588499956560109
9709674 26 18341057341011211287
9971528 1 17821730541781634452
9981440 41 17400638719356384129

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
12.94
1.74
0.72
5.95
0.25
0
-0.97
-0.25
-2.22
0.01
0.19
0.01
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.994

> <PUBCHEM_SHAPE_VOLUME>
182.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$