67559203
  -OEChem-04262422573D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.7073   -1.5606   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    2.1139   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -0.1152    0.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -2.5508    0.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -0.1755    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    0.9450   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636   -1.3675    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    0.9807   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    0.7273    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622    0.9806   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -0.2471    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571   -1.4033    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -0.5334   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    2.1810   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    1.7661    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916   -0.7552   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130    1.5443    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390    0.2836    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -2.8139   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    1.9388   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -0.9816    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582   -0.2903    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977   -2.3255    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509    2.7549    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328    2.0590   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    3.0223    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    2.4312   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723   -1.7059   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728    2.3528    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085    0.1121    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -3.4019    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -2.5799    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -3.5131   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -2.7493   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -3.2266    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67559203

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.54
11 -0.15
12 -0.15
13 0.08
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.57
20 0.15
21 0.37
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.4
32 0.4
4 -0.9
5 0.12
6 -0.14
7 0.1
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
0406DF2300000006

> <PUBCHEM_MMFF94_ENERGY>
82.4378

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17060337431312790185
10616163 171 18341895229069593159
12107183 9 17618506480364158297
12173636 292 18200305520729519237
12236239 1 18409168809934939553
12251169 10 18341328907539879341
12403814 3 18113052723398512645
12553582 1 18410562981450546037
12788726 201 17488754375985929113
13167823 11 18410293596891195722
13760787 19 18412829109607544204
138480 1 17547293306925146679
14178342 30 18196633288972576402
14790565 3 18341338777865959801
15196674 1 18410293613986616819
15242433 33 18411702092777076477
15375462 189 18408882910535090497
15415430 112 18342740766469562047
15536298 74 18411700967748813448
15669948 3 18201712985706996767
17804303 29 18202844374814048217
1813 80 17167868547195940485
18186145 218 17385441007817357602
19050596 39 18408600349306167640
20281475 54 18412255147046648494
20510252 161 17988365849914032185
20645477 70 18410856512585300390
21267235 1 18410019809906178738
23402539 116 18131343095268982445
23402655 69 18410858780728744892
23463225 33 18338234843544504595
23503953 91 18340195324305777152
23559900 14 17845099463223802070
34797466 226 17059785540842718276
34934 24 18408882953674803553
4214541 1 18411982429598217529
474 4 17895480340255129388
5104073 3 18409449180582751664
633830 44 18408324415080076574
67856867 119 18337382838419380960
69090 78 18410854326594431867
77779 3 18410857641976985400
9709674 26 18410862018543865923
9981440 41 17255119467806327441

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
9.92
2.62
0.76
1.26
0.93
0.02
-2.24
-0.21
0.05
0.25
-0.04
0.13
-1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.383

> <PUBCHEM_SHAPE_VOLUME>
203.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$