4601
  -OEChem-04162415093D

 43 44  0     1  0  0  0  0  0999 V2000
    0.5761    1.1598   -0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    1.1232   -0.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    0.2969    0.5081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2780   -1.1181   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    0.8802    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    0.6405    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -2.1505    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    1.6093   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -1.3367   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    0.6072    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074    1.6733   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -3.4444    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -1.9181    2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -2.6305   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -3.6843   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795    1.1446    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754    2.2107   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    0.9410    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    2.0496   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    1.9463   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.3447    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    0.5356    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242   -0.3300   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.7130   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    2.6074    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   -0.5320   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -0.0164    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    1.8905   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -4.2771    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -1.5197    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -1.2447    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -2.8536    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -2.8169   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -4.6915   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    0.9385    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    2.8340   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    0.7423    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    0.0610    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    1.8224    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446    1.6592   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    3.0399   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0444    2.1684   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    2.3644   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4601

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.27
19 0.27
2 -0.81
20 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.57
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.14
43 0.15
5 -0.14
6 0.28
7 -0.14
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
6 4 7 9 12 14 15 rings
6 5 10 11 16 17 20 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>
1

> <PUBCHEM_CONFORMER_ID>
000011F900000004

> <PUBCHEM_MMFF94_ENERGY>
61.8806

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18041860479593162418
11578080 2 15940063523279187335
12592029 89 18335139730875425216
12707595 3 17615979807497612787
12788726 201 18051120686364683810
13004483 165 17550100806934592054
13149001 5 17774151460885979896
13257819 101 17241028926117451589
133893 2 17979089183983638520
13681431 1 17621597216049813915
14251751 93 18410851088014984827
15502722 9 18195810665686952189
15906896 17 18191590954507453226
16752209 62 18197479917247629346
17539 30 17911512413382758718
1813 80 11314314901498636448
18222031 100 11169921584257540792
20197701 30 18411695474190294744
204376 136 18411420600599670401
21524375 3 18409167731375960881
21756936 100 17968379069610608456
22224240 67 18341905125428247249
23419403 2 17621936037446269699
23558518 356 17902504127981540944
23559900 14 17757265981940430027
23598288 3 17827661445046092004
23728640 28 18268149936670698186
298252 57 18341891896221833762
3027735 51 17915742174902450694
3411729 13 18192152599128608569
3729539 64 18053971471345079222
3759504 43 18336550507446994420
394222 165 18263356988943060760
53917941 68 18268691969964686796
559249 180 18410854378782833862
6138700 20 18050576145163417278
633830 44 17844825705918544309
6669772 16 18343027649285274846
7364860 26 18123470475569635745
81228 2 17762603384795811657
81539 233 18335983047804260125
9841814 1 17540818291896934513
9862522 239 18409728499491153835

> <PUBCHEM_SHAPE_MULTIPOLES>
400.74
7.56
4.08
1.6
5.98
4.25
-0.24
-10.55
-0.26
0.3
1.18
-0.1
0.95
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.468

> <PUBCHEM_SHAPE_VOLUME>
228.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$