54676591
  -OEChem-04252411523D

 27 30  0     0  0  0  0  0  0999 V2000
    3.3755    2.6864    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -0.2838   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    2.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -0.6060   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -1.4666    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    0.6915   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -1.0138   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    1.7732    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -2.8515    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    0.0935   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    1.7426   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -2.3936    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -0.9417    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -3.2967    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    1.4254   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814   -3.5703    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -2.7806    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    2.7822   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -1.9713    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -4.3647    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095    2.2267   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -0.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    0.5271   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676591

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.14
10 0.56
11 -0.15
12 0.05
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
3 -0.57
4 0.29
5 -0.15
7 -0.15
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 acceptor
5 4 5 6 7 8 rings
6 4 5 9 10 12 16 rings
6 5 6 9 11 14 17 rings
6 7 8 13 15 18 19 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>
3

> <PUBCHEM_CONFORMER_ID>
03424C6F00000001

> <PUBCHEM_MMFF94_ENERGY>
50.7267

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.758

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17623551457253501488
10411042 1 17402049998834538283
10493431 412 18267869569294552377
10608611 8 18263642866699034013
10693767 8 18058723581379279671
10967382 1 18338797818940656071
10980938 120 18337954493569605235
1100329 8 18410569622008322410
11471102 20 18338230441176594151
11578080 2 16663733515301904030
12173636 292 18266457804991086276
12553582 1 17690566282099814555
13140716 1 18410292501695777464
13380535 76 18408603669036682819
13583140 156 16806986931069242609
138480 1 18122624946785754214
13897977 150 18337669715952844079
14790565 3 18338248132036954484
15042514 8 17760086619896819698
15196674 1 18410575131918320645
15309172 13 18339089275669263265
15442244 35 17980200786213273689
15475509 8 16621263702137441877
15536298 74 18199466575919135638
16945 1 18266741474696026247
193761 8 17834113421979679918
19591789 44 18410577313920144502
20510252 161 18126572459801326241
20905425 154 18053385400949310446
21267235 1 18411428292980965111
21421861 104 17682400243357078475
21524375 3 18412824715550285574
221490 88 18336837394394143739
2334 1 18410855430216579403
23402539 116 18271516542437940054
23419403 2 17462258284702773654
23463225 33 18336826381638567115
23558518 356 17396694758589079760
23559900 14 18267296534799786682
238 59 17756664669238771405
25 1 18408039589527734319
2748010 2 18410294666332901103
3071541 12 18339646628942629047
3091708 16 9260526171140172146
335352 9 18410855426153493756
34934 24 18267858398437698951
350125 39 17905334279147468609
352729 6 18049726522678752455
474 4 18410857638077585689
5104073 3 18409731793952746529
5939293 188 18195241114031212642
6138700 20 18267027155332482422
7364860 26 18340206263292359983
7832392 63 18124596375597908121
81228 2 17187555586638718259
8272917 22 18341055108244635751
84936 182 18201997724642873777
9709674 26 18410015390838830035

> <PUBCHEM_SHAPE_MULTIPOLES>
376.16
6.03
3.59
0.6
2.17
1.03
0
-2.76
0
-1.85
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.935

> <PUBCHEM_SHAPE_VOLUME>
197.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$