70193040
  -OEChem-05072422433D

 39 41  0     0  0  0  0  0  0999 V2000
   -5.4025    1.3536    0.5393 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -0.1002    1.9530 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011    1.8590    1.7953 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    2.8982   -0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    1.5197    0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -2.5931   -0.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -2.5514    0.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -4.5538    0.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -0.5181   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -1.2665   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -0.6942   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -1.2264    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    0.8672   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    1.5567   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -0.5114    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -0.2130    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    0.8663    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    0.3373   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -0.6251   -1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -3.1626    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030    0.4066   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481   -0.0749   -2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    0.8508    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    3.5277   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    2.0476    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    1.3673   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -1.0358    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -0.2643    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -0.9959   -2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590    0.8314   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425   -0.0211   -3.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -5.0286    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515   -5.0583    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    4.5920   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    3.4592   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    3.1503   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    2.7831    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1820    1.2428    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893    2.5439    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70193040

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.34
10 0.31
12 0.31
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.08
18 -0.14
19 -0.15
2 -0.34
20 0.72
21 -0.15
22 -0.15
23 1.16
24 0.28
25 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.4
33 0.4
4 -0.36
5 -0.36
6 -0.62
7 -0.62
8 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
042F0F9000000001

> <PUBCHEM_MMFF94_ENERGY>
94.4429

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.632

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17970373561505579284
10382601 240 18341052908878677198
10411042 1 17689431581705398738
10493431 412 18339078302154376920
10906281 52 18268434702188755420
11049842 53 16486412053838895751
11640471 11 17917714582607886049
12236239 1 17989199348446979781
12390115 104 18266467683911634966
12553582 1 17977940185933413150
12633257 1 17458631158819421761
12788726 201 17630587107341454623
12892183 10 18337404738362378881
13140716 1 18335129887354442090
13583140 156 16516786187130902636
14739800 52 17202177730068226690
14790565 3 18335711580592732956
15081414 286 18410012139759544956
15475509 8 17986689073723808462
15842332 3 17916281884719170511
1813 80 17624983733428859230
18186145 218 18411135848831763262
18219364 16 18114733923552647021
19784866 34 18341888614972398954
20511986 3 17846200151593904585
20715895 44 17120866384468971065
20739085 24 18334582291861117692
21033648 29 17603580773647764805
21041028 32 17831577578830840486
21503847 285 18129107735909559174
21756936 100 18131071588325686170
22122407 14 18127422146673642377
22182937 141 18193554708250011206
23559900 14 16154829003629823919
23598291 2 18059000697053316055
23845131 108 18335137631011593867
283562 15 18050272971178912446
2838139 119 16341996910254224064
3472631 163 17060339638974070361
350125 39 17974284627608414358
38570 142 18201176394094387012
3886686 26 17617333671557699728
392239 28 18123766506628804795
474 4 18411416232696765893
5104073 3 18337099168513877050
5252454 2 17608943315037154676
57527293 21 16733271247716119197
602551 16 15647060364883247617
633830 44 18273215292071240414
81228 2 16677499285044148782

> <PUBCHEM_SHAPE_MULTIPOLES>
465.99
9.27
3.8
1.53
2.87
2.5
-0.14
-6.69
3.75
-3.55
0.41
2.08
-0.5
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1029.495

> <PUBCHEM_SHAPE_VOLUME>
253.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$