16399878
  -OEChem-05122423423D

 45 49  0     1  0  0  0  0  0999 V2000
   -5.3606    3.3333   -1.0165 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -3.1214   -0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -2.2064    1.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -1.4266    0.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    1.5101    1.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -3.9369    0.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -1.7721   -0.9970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7143   -0.0671    0.7779 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0260   -0.6399   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    0.5826    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    0.3301   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774   -2.9792   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    1.1429   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -2.4112    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862    0.7890    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -3.7897    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    1.8736    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    1.3350   -1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    2.7862    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    1.7592    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.6049   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -5.1967    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    2.2447   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    2.9578    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860    2.5453    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    1.3911   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    2.3613   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -2.1389   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -0.2325    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -0.0947   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -1.0342   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    1.8774    2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -4.5405    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -3.8993   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    0.7865   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.9127    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -0.1343   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    3.3428    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -5.3772    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439   -5.1777    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -5.9980   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278    2.3956   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874    3.6594    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844    3.2978    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.2383   -2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  1  0  0  0  0
 20 36  1  0  0  0  0
 21 26  2  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16399878

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 -0.33
11 -0.18
12 0.57
14 0.57
15 -0.14
16 0.36
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.3
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.18
3 -0.57
32 0.27
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.66
42 0.15
43 0.15
44 0.15
45 0.15
5 0.03
6 -0.66
7 0.36
8 0.62
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
5 5 10 11 13 17 rings
6 13 17 18 19 23 24 rings
6 15 20 21 25 26 27 rings
6 4 6 7 12 14 16 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00FA3E0600000001

> <PUBCHEM_MMFF94_ENERGY>
79.8519

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.901

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17832753111453608693
105312 117 18335984250511713156
10930396 42 17476332359934670448
1100329 8 18268156362116183974
12730499 353 18339651040581495513
12788726 201 17979894322779582078
13134695 92 17689152310167327719
13140716 1 18411146805266993874
13149001 5 18121519959196255071
13590594 115 17114104365987309505
13911987 19 17397009867492271487
13955234 65 18193839233001798321
14347424 109 15812577916083272442
15131766 46 14221762136286222855
15230672 131 18335428968134646734
15439362 3 18265610975048560428
15664445 248 17481147795678443015
16988056 13 17469586426364807637
17980427 26 18196074569731071997
1813 80 17264684716846422023
21033648 29 18341326798949308144
21304303 282 17908664596577985597
22182313 1 17415015822612773684
2255824 54 18053378799943233463
22907989 373 18049445043243850165
23419403 2 17467399613684576923
23559900 14 17905877095017263177
238 59 18201721696032509197
266924 87 18339354279657955623
283562 15 18268706289791586607
350125 39 18337410291074980635
3759504 43 18339640152512203284
4058900 60 18339371755410605096
4409770 3 18121770901097035855
44317340 157 18049150078893870453
469060 322 18191599742806794713
474 4 18268423547324984305
57124632 79 18265328422092872793
6004065 56 17977096860614661451
6443956 14 17617092503946876917
7471813 234 17550092668161353261
84936 182 18198904716871791185
90316 7 17617662493367683138
9981440 41 18338505422030852417

> <PUBCHEM_SHAPE_MULTIPOLES>
530.84
7.85
6.17
1.36
2.57
8.12
-0.06
-12.76
-1.69
-1.24
0.91
0.13
-0.35
1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1178.628

> <PUBCHEM_SHAPE_VOLUME>
283.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$