440186
  -OEChem-04192416063D

 37 38  0     1  0  0  0  0  0999 V2000
    1.2648    0.5477   -0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -1.1677   -0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485    1.5992    0.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -1.5401   -0.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -2.7382    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    3.2263    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679    0.4539    1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578    0.7137   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -0.6395    0.3262 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6594    0.8175   -0.1202 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5975   -1.4708   -0.1658 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2712    1.3713    0.2094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2685   -0.7795    0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0844    2.7855   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -1.0705   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -0.7314   -1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808   -0.9355    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -0.2527   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -0.4569    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419   -0.1155    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    0.3831    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -0.7099    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    0.8865   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -1.6697   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    1.3987    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -0.7540    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    2.8136   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    3.4839    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -0.6107    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    1.5500    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -2.5830    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492    2.5943   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -0.8361   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -1.2134    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    0.0080   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -0.3695    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836    0.7908    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 21  1  0  0  0  0
  7 37  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440186

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
19
16
43
2
6
36
32
24
7
26
3
18
39
42
23
22
20
13
5
37
38
10
34
14
21
35
40
31
30
25
17
9
27
41
11
29
28
33
12
8
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 0.09
21 0.63
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.36
5 -0.68
6 -0.68
7 -0.65
8 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006B77A00000001

> <PUBCHEM_MMFF94_ENERGY>
68.4582

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.245

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17748824137583464523
104564 63 18268713805773481468
10688039 33 17968095278929386621
10906281 52 18193560185119738944
11045977 3 18041003960055821483
11089746 13 17703784834337597808
11471102 20 18410009949003970086
11640471 11 17845942943002418625
12236239 1 17775564230216534959
12507557 5 18411420626754219507
12633257 1 17895461639592671232
13140716 1 18120650486090374616
13583140 156 18334018311284564979
14341114 176 18334864913377578265
14790565 3 17975138957192924444
14866123 147 16461065875445945459
15081414 286 18411701002351775252
15238133 3 18261970547830555381
1813 80 17842006489944944398
18335252 114 18269261397372538021
18785283 64 17896892147049216004
20157964 124 18411133632997786479
20645476 183 17845930835933113247
21033648 29 17604134979042555261
21033650 10 15625127306995513331
21041028 32 18192706752782727038
21503847 285 18409729569048747624
21641784 216 17969803894956848796
221357 26 18335132043168970789
22289505 5 18335414621625131388
23175994 123 18334862675404321990
23402539 116 15123502571779895771
23557571 272 13758077376915358547
23559900 14 18409449176282879291
2838139 119 18268985394157970333
351380 180 18408321090733262517
4409770 3 15320302745034077991
474 4 18339922722378058971
5104073 3 18338229474735515906
57724786 102 18188218696600543749
602551 16 16009038327415421371
7832392 63 18269832172260136342
8272917 22 18342178821523229038
9971528 1 18273211993805070140
9981440 41 17264388320979427720

> <PUBCHEM_SHAPE_MULTIPOLES>
385.22
10.87
2.42
1.06
7.25
1.38
0.02
1.71
-1.2
-3.08
-0.02
1.18
-0.11
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.78

> <PUBCHEM_SHAPE_VOLUME>
213.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$