16745556
  -OEChem-04192417043D

 41 42  0     1  0  0  0  0  0999 V2000
    2.3943   -2.3966   -0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    2.8367   -1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    2.6933    1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -1.0299   -1.3302 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.4511    0.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.0104   -0.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3043    1.0142   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    0.7801    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -0.6505   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -1.3729   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -0.7818    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -1.7196   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    1.7731    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    2.2784    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -1.7991    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -0.0973   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511   -0.2174    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   -2.3946    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630   -0.6928    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -1.8416    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708    4.0798   -1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    0.4652   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -0.4409    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -1.8722    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817   -2.2620   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -2.4249   -2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041   -0.9736   -3.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3905    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    2.7089    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    2.0746    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -2.2579    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    0.7955   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117   -0.6759   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337    0.8605    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269   -0.4490    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -3.2868    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569   -0.2624    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -2.3046    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    4.4299   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    4.8265   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    3.9382   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16745556

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.69
11 0.3
12 0.3
13 0.14
14 0.71
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 0.28
3 -0.57
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
4 -0.66
5 -0.47
6 0.58
7 -0.12
8 -0.03
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
6 4 5 6 7 8 10 rings
6 9 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00FF845400000002

> <PUBCHEM_MMFF94_ENERGY>
61.4844

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18341342114960310813
1100329 8 14300768201408417955
11471102 22 18202005455604936107
11578080 2 16372666661153714679
11640471 11 16056609784823980563
12532896 13 17759793754550782461
12633257 1 18266753556882661955
12716301 132 17975977557476444081
12730499 353 16966608162476588909
13140716 1 18056463179241400250
13149001 5 17192934990126915934
14022347 108 18045815362572309963
14790565 3 17761496189504107552
14817 1 10354587794665756231
14955137 171 17760087719498514688
16945 1 17988927803044559306
17357779 13 18341883061658936581
18186145 218 11025794305822281727
19049666 15 18195241109762878942
19591789 44 16966056791432263060
20510252 161 18264765471970237395
20511035 2 17910111648748986825
20600515 1 18336275616776357459
20739085 24 18266752461254284648
22182313 1 17845087364770342902
23184049 59 18058727047448736170
2334 1 17695881699576459014
23419403 2 17271750285697723294
23558518 356 18054226523055450825
23559900 14 18263649459595763590
2748010 2 18196634405928102860
3052486 1 18044106652909908653
6992083 37 17701528734971745742
7097593 13 17977381960374861259
7364860 26 17902525014232960061
81228 2 18051155621728324521
9981440 41 17196527206621646050

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
5.59
3.7
1.66
0.7
4.29
-0.71
-3.47
2.79
-1
-0.84
0.23
-0.44
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.045

> <PUBCHEM_SHAPE_VOLUME>
227.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$