69355870
  -OEChem-04252412463D

 35 36  0     1  0  0  0  0  0999 V2000
   -2.0306    0.9812    1.6263 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    2.3961   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    2.5152   -1.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    0.1909   -0.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -0.2598   -0.5483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -1.9689    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041   -0.5328   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.5323    0.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388   -2.0903    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -2.9328   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    1.8996   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    0.6221    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    0.3924    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    0.3166    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -0.3118   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023    0.3489    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -0.9289   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583   -0.2695    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564   -0.9005   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -2.2729   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458   -0.2515   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -0.5244   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    0.6038    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -1.5128    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373   -3.1329    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -1.7348    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -2.8889   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.9652   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645   -2.6905   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    1.1894    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013    0.8397    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -1.4247   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075    3.2854   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305   -0.2560    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7375   -1.3761   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  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
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69355870

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
53
29
37
56
31
43
62
51
8
67
48
63
64
41
69
45
15
54
40
30
13
6
65
10
23
50
38
32
49
71
58
70
36
57
55
52
34
59
17
21
28
7
27
60
44
16
20
68
11
61
26
19
25
18
33
5
12
39
24
9
2
46
42
47
3
4
14
35
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
11 0.66
12 0.47
13 0.29
14 0.04
15 0.23
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
3 -0.57
30 0.06
31 0.15
32 0.15
33 0.5
34 0.15
35 0.15
4 -0.7
5 -0.57
8 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 3 11 anion
3 6 9 10 hydrophobe
5 1 5 13 14 15 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0422495E00000001

> <PUBCHEM_MMFF94_ENERGY>
31.9057

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.738

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17917707998723981167
10912923 1 17988648510348812321
12107183 9 17839754663965127897
12236239 1 18202568384004204760
12553582 1 18117281359251475690
12616971 3 18343306942455086675
12788726 201 17489602159754079001
13167823 11 18342739602760433923
13533116 47 18342738528934084147
13631057 29 17837770389106394359
13675066 3 13398634961347975569
13760787 5 18413389843663678817
13955234 65 18410574024375980000
1420 369 18130221562605635094
15250474 111 18131057281980171063
15848702 151 18259984885886763309
17349148 13 18059858337682161423
17818456 19 17843129103689836393
17844677 252 18186801357772145437
1813 80 18266748969978674862
18186145 218 17312822680108507761
18222031 100 18339641119101390802
18335252 98 18190186870360178603
18681886 176 16916510384225031916
20281475 54 18201995551737080831
20369508 70 17967808315469352498
20645477 70 18334295366312328722
21054139 6 18055064626135958838
21065201 7 15984558740463303809
22224240 67 18341321297986972648
2255824 54 18408892845453848262
22646028 1 18202281381615548227
23081809 10 18060420227548611865
23366157 5 17557687343025288721
23557571 272 15410629050989443353
23559900 14 18187930620369232224
23596394 208 17530961354447320906
23598291 2 18341342080568664048
300161 21 18130784598674400849
3004659 81 18273498961533347119
312423 11 18339655455185097921
3411729 13 15983958506172833952
34797466 226 16515976947005408983
351380 3 18340769230563209738
474 4 18190465054838240596
5104073 3 17632579370696952779
5281201 14 17967810535513763997
5374978 207 17203324515883986491
559249 180 18057322791165360619
573450 72 17775286041306212539
59682541 52 17459727273840502199
6025842 7 18409167753304205316
633830 44 18040713658715582641
67856867 119 18201714089656114224
7164475 11 18341332197622673352
7615 1 18130234774072555688
7970288 3 18194682562542079774
90127 26 17894347766111468525
960060 61 17967542237765859558
9841814 1 18114173100214627266

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
12.28
2.44
1.31
5.64
0.07
0.28
4.51
-1.03
-5.04
-0.42
0.38
0.09
-1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.651

> <PUBCHEM_SHAPE_VOLUME>
215.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$