441214
  -OEChem-04262416093D

 38 40  0     1  0  0  0  0  0999 V2000
    4.8938    1.4537    0.3932 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572   -0.3416    0.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -3.3961    0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    0.4285    0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961    2.4573   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    0.5457   -0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    2.1178    1.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -0.0631    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -3.0785   -1.4744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    1.6430   -1.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -0.8483    1.1671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507    0.5036    0.5482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967    2.3501   -0.9661 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -1.9128   -0.9969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0926   -2.2251   -0.3244 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9704   -1.1396    0.0932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3123   -1.0096    0.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0807   -0.2399   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.0295    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    0.9607   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    1.0349   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007    1.2910   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -0.5023    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -1.2423   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -2.3887   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -1.8103    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474   -1.2935    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    0.5113   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389   -0.8288   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -3.6022   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -3.7097   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -3.5141    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    1.1632   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512   -1.1124    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394    2.9385   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886    2.5154   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    3.2210   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192    0.9173   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441214

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
47
50
20
10
45
17
6
51
18
19
30
27
38
21
37
15
13
35
42
2
29
33
36
40
3
34
32
24
49
8
46
25
22
23
43
41
31
39
9
4
48
26
44
11
5
7
14
12
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.51
10 -0.57
11 -0.57
12 -0.62
13 -0.9
14 0.27
15 0.28
16 0.28
17 0.54
18 0.28
19 0.11
2 -0.56
20 0.04
21 0.23
22 0.41
23 0.47
3 -0.68
30 0.36
31 0.36
32 0.4
33 0.15
34 0.15
35 0.4
36 0.4
37 0.5
38 0.5
4 -0.55
5 -0.77
6 -0.77
7 -0.7
8 0.05
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006BB7E00000001

> <PUBCHEM_MMFF94_ENERGY>
12.667

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.917

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18046331205134798266
10319926 262 17822567227396704074
10692045 39 18270103636185324674
10871710 139 17181670992007051756
11132069 177 17967822609093834151
12403259 118 18041275564559713540
12403259 415 18409456860174180126
12633257 1 15864074295009482556
12730499 353 18272097080050453102
12769317 202 18272081673949963120
13034934 17 18337402624785152619
13583140 156 16878764093960357060
13631057 29 17701805791208136519
14341114 328 17022903471334579456
14787075 74 18342738559236361907
15375358 24 18188209797939261811
17349148 13 13984670230514325233
17980427 23 17240490225427875615
1813 80 16340620024858247342
18222031 100 13045942387418365066
18785283 64 18410857616993671982
19784866 170 18334297548155565585
204376 136 18341895207552240138
20567600 254 18409160004814029116
20645477 56 18410855508058552338
20645477 70 17985542252662079943
21033648 29 18410566319178757776
21452121 103 18335701594318197166
22224240 67 18340490058142235179
23227448 37 18266180715455410100
23557571 272 18041296373908046487
23559900 14 17824555071157963047
2838139 119 18410846681711264380
314173 85 11169902875817212314
4371632 12 14258233323952987498
5104073 3 18042411236039115433
621550 34 18337393738508074103
633830 44 17631187306970635555
7808743 9 18191871343511676052

> <PUBCHEM_SHAPE_MULTIPOLES>
412.08
12.03
2.96
1.17
4.62
1.49
-0.05
-10.18
-1.97
1.75
0.68
0.08
-0.01
2.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
869.956

> <PUBCHEM_SHAPE_VOLUME>
233.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$