39869434
  -OEChem-06192423213D

 34 36  0     0  0  0  0  0  0999 V2000
    5.0187    0.4535   -2.0572 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9390    0.4142    1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -0.3754    0.4172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    2.0059   -0.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    0.8812    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587    0.2620    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    0.0185    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -1.0981   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    0.6924   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -0.6424   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -0.1123   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105    0.7360   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    1.9897   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -0.1917    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -1.4854    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    0.2780   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799   -1.9577    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215   -0.7806   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -1.0877   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    1.8740    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    1.0181    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025    0.5602    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -0.9034    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -2.1629   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -0.9696   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -1.0824   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    2.9048   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    2.8303   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -2.1786    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6640    0.9545   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -3.0156    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -1.7119   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585   -0.9879   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621   -1.4761   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39869434

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
5
9
27
32
6
7
12
11
22
26
16
3
8
20
2
14
4
21
13
30
23
31
15
29
24
17
28
18
19
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
10 -0.29
12 -0.15
13 -0.3
14 0.57
15 -0.15
16 -0.15
17 -0.15
18 0.35
19 -0.15
2 -0.57
26 0.15
27 0.15
28 0.27
29 0.15
3 -0.66
30 0.15
31 0.15
34 0.15
4 0.03
5 0.14
6 -0.09
7 0.3
8 0.44
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 cation
1 4 donor
5 4 9 11 12 13 rings
6 11 12 15 16 17 19 rings
6 3 5 6 7 8 10 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>
1

> <PUBCHEM_CONFORMER_ID>
02605BFA00000001

> <PUBCHEM_MMFF94_ENERGY>
38.9582

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18272926120639670499
10912923 1 17676206853619810632
11046707 91 18335417989385782963
11128504 68 17531251677372886518
11543360 7 18259994764516979974
12107183 9 17321813171882315608
12236239 1 17095521781968983523
12390115 104 18056205670404299601
12616971 3 16950278477704091088
13167823 11 18041274366480129074
13288520 33 18410292510602125343
14386348 63 18202846552135717783
14528608 73 17531254984687576356
14617045 38 18342463629710987815
15961568 22 18187643678369600780
17804303 29 18341610443173672473
17834072 33 17822012025305802028
17844677 252 17489873726125400768
17870717 6 18413113844554207407
18785283 64 17843386630382617912
19026448 5 17749388135830308714
19141452 34 18059292167184029447
20645477 70 16702020847207353102
20871999 31 18335706022360901037
21033648 29 17346019104829910377
21079973 296 18412825802150423315
21267235 1 18335988657754430131
21682296 61 16916238667324049006
22094290 60 18409166593109309681
2215653 11 18059849541942359309
2297311 6 18341621412224747341
23175994 123 17275103933686010441
23402539 116 18186512207446075727
23557571 272 18342466893537817628
23559900 14 18196085534972650838
238078 22 17968383454455511763
239999 70 17917712414266735942
34797466 226 18342469174592674404
4214541 1 18410008793325510049
4325135 7 18186804699108794452
474 4 16515980267031011804
5104073 3 18201152144614192930
542803 24 17240202118726084719
67856867 119 17968661652187903812
7495541 125 18341893013361794912

> <PUBCHEM_SHAPE_MULTIPOLES>
377.05
11.9
1.64
1.26
5.15
0.17
-0.04
-2.22
-2.29
-1.93
-0.14
2.11
0.17
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.738

> <PUBCHEM_SHAPE_VOLUME>
210.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
