440835
  -OEChem-04242414463D

 37 39  0     1  0  0  0  0  0999 V2000
    0.5165    0.7091   -0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -2.6541    0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -2.6386   -0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971   -1.5818    0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    2.9647   -0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    1.4685    2.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -0.4156   -2.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700    0.8679    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -1.4553    0.6674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2261   -0.5208   -0.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7525   -1.7919    0.4111 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5208   -0.5269    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    0.6262   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -0.1490   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -0.4951    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928    1.7975   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -0.4539   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    0.4962    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    0.6735    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    1.8198   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211    0.8379    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -0.1122   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605    0.5338    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -0.9767    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -1.0154   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262   -2.3474    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    2.6955   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -2.4325    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.9577   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518    0.7458    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -2.6587   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    0.6859    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -2.3823    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140    2.8011   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171    1.5960    2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -0.8600   -2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7587    1.3062    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  1  0  0  0  0
  7 36  1  0  0  0  0
  8 23  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440835

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 0.42
11 0.42
12 -0.14
13 0.08
14 -0.14
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 0.08
21 0.08
22 0.08
23 0.08
27 0.15
28 0.4
29 0.15
3 -0.68
30 0.15
31 0.4
32 0.15
33 0.45
34 0.45
35 0.45
36 0.45
37 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 -0.53
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
99

> <PUBCHEM_CONFORMER_ID>
0006BA0300000002

> <PUBCHEM_MMFF94_ENERGY>
70.9983

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.025

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17759236298320105386
11089746 13 18131353059688372816
11471102 20 18333725815199693950
12107183 9 17338447679135989483
12236239 1 18201717332514281621
12390115 104 17829626290006593572
12403259 415 17530961367411103901
12616971 3 18341610391454651781
12633257 1 18260259746877621322
12644460 14 18113051637035251648
13140716 1 18260831540210981098
13583140 156 16588297319547418592
13631057 29 18125713737453229807
13675066 3 16950284022353817856
14386348 63 16950568748879176057
14739800 52 17631434826532341768
14848178 96 18194681695058587904
15196674 1 18334575788842788162
15342168 16 18335427893174367685
15375358 24 17385716989631188445
15475509 8 17984164595026045070
17349148 13 18411131424698917563
1813 80 17767415582271971686
18186145 218 18408608063062150062
200 152 18341886399106767343
20157964 124 18337108961266086573
204376 136 18260831535230061818
20511986 3 18130492047230390929
20612939 158 18408318891530483780
20645477 70 18260258634138141686
20739085 24 18187377493212225820
21033648 144 18262230131569727676
21033648 29 17023173933666834413
21033650 10 17059237906858290768
23184049 59 18187367627539925644
23402539 116 17489577961903084061
23557571 272 15554726672474692859
23559900 14 18411134762769520002
335352 9 18334856143813853014
34797466 226 15482387659258121433
4340502 62 18261404343009127675
474 4 18411140233692568410
5104073 3 18187361090647122754
6034566 193 17463145874239178324
633830 44 18342471313000798478
77492 1 18130504146173985843
8272917 22 18411984620042003822
9981440 41 17264665393556741640
9999458 23 17603303744088948450

> <PUBCHEM_SHAPE_MULTIPOLES>
426.37
11.03
2.3
1.28
3.85
0.33
0.11
-4.78
-0.3
-2.93
0.09
1.84
-0.14
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.585

> <PUBCHEM_SHAPE_VOLUME>
227

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$