135406772
  -OEChem-06302402223D

 29 30  0     0  0  0  0  0  0999 V2000
    2.2537    2.6246    0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951   -2.1153    0.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -0.8704   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    1.8902   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -0.3622   -0.8081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    1.2487   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981    1.4701    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    0.8594   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    0.2572    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    0.3400    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -0.6448   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502    1.7230    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    0.0281    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -1.9538   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028   -0.9421    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258   -1.2817    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -2.2708   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    2.1786   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    0.4784   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038    1.7576   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096    2.3159    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -0.0104    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    0.5011    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    2.8224   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    0.7861    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -2.7372   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -1.5323    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -3.2907   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017   -2.8876    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135406772

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
29
47
41
40
43
30
25
35
24
46
18
31
38
16
36
23
2
26
44
42
20
39
3
15
32
5
27
21
4
10
33
14
19
11
45
12
22
8
34
17
9
28
13
37
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.09
11 0.18
12 0.54
13 -0.15
14 -0.15
15 0.66
16 -0.15
17 -0.15
2 -0.65
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.57
4 -0.49
5 -0.63
6 0.06
8 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
081224B400000001

> <PUBCHEM_MMFF94_ENERGY>
34.9941

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.609

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18337114556853923859
10764073 3 8353798317000980886
11471102 22 18412827992583659768
117890 22 18409455803570222187
12032990 46 18269274561014341486
12251169 10 18272651255306340127
12500047 106 17969777471858977165
12506688 2 18410859815499313178
12633257 1 18341908354863553347
13533116 47 18343021125419375059
13764800 53 12823291321458830727
14223421 5 18410012177907282945
14787075 74 18260554424673405450
14790565 3 18049449441807877572
15501101 241 18407763633626314100
16945 1 18271231747493746500
17834072 14 18262229019494886087
17834074 16 18408041797046024271
17841504 4 18413390916946865777
19591789 44 17905053899641204332
19862831 5 13912326763395068735
200 152 18059842970768997141
20281475 54 18335989649232252196
20645477 70 18336254739066899815
21501502 16 18409176506126086813
221490 88 18408890645998205994
23402539 116 15141249750615181710
23559900 14 18336259132708069905
23590187 214 18342738563293880839
2748010 2 17839728280476926452
3286 77 18410290324057648261
3797600 57 17129879458589132067
5493415 88 18337669711552544080
568465 68 18060132111692755306
5902787 121 18262515879991372762
81228 2 17264414236996661628
8809292 202 18263084305817060767
9709674 26 18408885161630995523

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
7.11
2.55
0.94
2.74
0.22
0
-3.29
-1.25
-0.7
-0.25
0.41
0
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.777

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
