114840
  -OEChem-04252423583D

 37 39  0     1  0  0  0  0  0999 V2000
    3.6642    2.8294    0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    0.7941   -0.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2431    0.7290    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -1.8469    0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122   -0.4372    0.4094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4862   -0.1175    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -1.1455    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -2.5902    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -2.7669   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -0.0281   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    1.2174    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    0.1731   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -0.8250   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    1.5260    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    0.5056   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.8978   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919    1.4285   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -0.7105   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    1.6159    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295    0.5465    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    0.1450    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -3.1650   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -2.9932    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -2.6386   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -3.7960    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -0.7429   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    0.9131   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -2.0594    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    2.0167    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154   -1.6237   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -1.8788   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    2.2682   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599   -1.5509   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3859    2.5973    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    3.3969    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204   -0.0364   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7132   -0.1150    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3 20  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114840

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
12
2
10
11
9
3
7
6
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 0.14
11 -0.15
12 -0.14
13 -0.15
14 0.08
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
28 0.36
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
36 0.45
37 0.45
4 -0.9
5 0.41
6 -0.14
7 -0.14
8 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0001C09800000001

> <PUBCHEM_MMFF94_ENERGY>
50.9072

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762055446175959762
10616163 171 18341610451727288055
11796584 16 14764348236817628132
12107183 9 17621323429565710609
12236239 1 17918274238105106993
12403259 415 18113329804196385812
12507560 40 18189335676508593709
12644460 14 18187359892288255202
12730499 353 18335711532703975195
12788726 201 17131559311057615297
13009979 54 17342097001025621058
13760787 19 18130784560293943551
14341114 176 18338805524570810609
14341114 328 18343584027758890881
14528608 73 18412259554099786927
14790565 3 18338803410893747133
15196674 1 18410291384909172215
15342168 16 18188212120878727285
17834072 33 18342451543952163191
18186145 218 18410848846137041028
19784866 9 18341327808123171466
20645477 70 18271807856720697167
21033648 29 16805868654681871565
21267235 1 18340775836085338751
21524375 3 18261107500148963986
21652331 79 18410291389668720477
22854114 59 18259703385076815277
23402539 116 18271519883700774876
23402655 69 18343862225411901622
23558518 356 17756141546780919970
23559900 14 18196364819542362267
25 1 18410289207856774710
2637199 183 18412266142521810894
335352 9 18410294723211734246
350125 39 18409728448015018452
3545911 37 18410012130857990405
4214541 1 18412543176602668133
42630746 31 18411981330028580526
474 4 18408604772737587889
4990 188 18060706091322548910
5104073 3 18189057499955893185
543358 83 18270122292610322914
59755656 215 18336266751715932470
633830 44 18342452664231713519
6442390 28 18335703887741452258
77779 3 18412825768212535183
8272917 22 18342460287809505439
960060 61 11455889204307555408
9709674 26 18410859828606495103
9999458 23 18335421253471543246

> <PUBCHEM_SHAPE_MULTIPOLES>
389
11.26
2.5
0.72
7.43
0.59
-0.03
-5.1
0.16
-1.98
0.16
0.17
0.06
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.886

> <PUBCHEM_SHAPE_VOLUME>
211.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$