5770870
  -OEChem-05082413173D

 33 35  0     0  0  0  0  0  0999 V2000
    4.1838    0.5637    0.9117 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734    0.7321   -0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -1.8153    0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -0.8050    0.5859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    1.6143    0.3881 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    1.6237    0.5729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    0.0381    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -1.3612    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    0.4047    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -0.7543    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    0.7528   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -2.0781   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    0.0468   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211   -0.2921   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179   -1.3465   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4437    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    0.4025   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -0.3257   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957    2.1559   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -2.7880    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    1.8337   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493   -3.1629   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545   -1.3248   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -1.8805   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   -0.0745   -2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    0.3378   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068    1.4594   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400   -0.8639   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -0.8433    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750    0.6819   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125    2.5362   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937    2.5366   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496    2.5300    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 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
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5770870

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.33
10 0.11
11 -0.15
12 -0.15
13 0.08
14 0.23
15 -0.15
16 0.72
19 0.28
2 -0.36
20 0.27
21 0.15
22 0.15
24 0.15
3 0.03
4 -0.57
5 -0.26
6 -0.31
8 -0.15
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 cation
1 3 donor
3 14 17 18 hydrophobe
3 4 6 16 cation
5 3 7 8 9 10 rings
6 4 5 6 9 10 16 rings
6 7 8 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00580E7600000001

> <PUBCHEM_MMFF94_ENERGY>
50.3956

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.818

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17989212560103933920
11796584 16 14979954761652835909
12236239 1 17821729442697040186
12390115 104 18271251496170312865
12403259 415 18272085041125052665
12670543 26 18341897351178465638
12954195 1 17987528004742052048
13134695 92 16128370531975596192
13544592 145 18201999954194512962
13675066 3 17988354996198936938
13760787 19 18040431092437617682
13760787 5 16950273014568994210
14251752 14 18334857178426262862
14386348 63 17988929985457521654
14573314 32 18202004313211915004
14787075 74 11170207478881634206
14790565 3 18265900142417232233
14911166 2 18413389834720394344
15042514 8 18122625222313124835
15048467 5 17676207961705451500
15099037 51 18341894095160679964
15196674 1 18339637948898275976
15242439 84 18202281403158820144
15536298 74 18199181961526917328
1601671 61 18334573516815612204
17349148 13 11743838088028380352
17804303 29 18339641243201404505
17834072 8 18201718444346542813
17844677 252 18339647844508356616
17870717 6 18201733850599968742
1813 80 14189308075307662856
18186145 218 18339068380458293137
200 152 15841555166990269666
20374829 77 18343584049492346038
20645477 70 16988849388893600620
20871999 31 18334579078930031814
21267235 1 18338519746211339011
21279426 13 18341896229981134758
22079108 93 14562819879780416264
2215653 11 17989487403239734836
23175994 123 17418096554712572753
23402539 116 18413105065635552270
23402655 69 18341041931174344653
23559900 14 18131063874986624072
293599 30 18337389349204478185
3004659 81 18334577902868901246
32948 21 18410576184696952748
335352 9 18411978052963207085
3545911 37 18341892987612960147
3759504 43 17676775335248763347
4990 188 18202004339229560534
5104073 3 18338791329255576961
542803 24 17167859764003422904
559249 180 18409727348830626658
59755656 215 18270680865902327493
633830 44 18261947561376213174
90127 26 18262801886026829232
9709674 26 18053660553718609754

> <PUBCHEM_SHAPE_MULTIPOLES>
369.07
12.19
1.84
0.97
7.3
0.02
0.26
-2.17
3.58
-2.29
-0.04
1.2
-0.13
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.54

> <PUBCHEM_SHAPE_VOLUME>
208.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$