70658615
  -OEChem-04252408223D

 35 37  0     1  0  0  0  0  0999 V2000
   -5.1839    1.2272   -1.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918    0.2001    0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -0.7145   -0.3213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0295    0.0710    0.5393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7949   -1.3847    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -0.4601   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245    0.4928   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    0.8275   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468   -1.5094    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    1.0658   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -1.2710    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.0166   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.2639    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -0.7419   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090    1.5085    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -0.5029   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    1.7473    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2876    0.7416    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.5776   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -0.9893   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174    0.7589    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -1.6349    1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754   -2.0957    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    1.6516   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -2.5171    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    2.0779   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -2.1129    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501    1.5046   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -1.7133   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    2.3113    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    2.7137    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530    0.9401    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080   -2.2739    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567   -2.1336   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807   -1.1642   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  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>
70658615

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.65
10 -0.15
11 -0.15
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 0.14
2 -0.57
20 0.1
21 0.1
22 0.1
23 0.1
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
29 0.15
3 -0.07
30 0.15
31 0.15
32 0.15
4 -0.1
5 -0.2
6 -0.03
7 0.72
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
04362A3700000004

> <PUBCHEM_MMFF94_ENERGY>
56.5517

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18335987544513725938
11089746 13 17775562039862147049
12107183 9 17553779355954873403
12236239 1 17775846822195680127
12403259 415 18260541217295646652
12670546 56 17132117922603268290
13167372 99 17917720054322777969
13533116 47 17346600738671991782
13675066 3 18335704991473720043
14251718 22 10159695793819331271
14341114 176 18409453591408844184
15048467 5 18131633408512889256
15196674 1 18411136982397206354
15531645 54 18410857646266521954
15788980 27 18130788983709273215
17834072 33 17704067434558829767
17834072 8 18412266120756778686
17844677 252 18335146418097559901
19141452 34 18342455979952058934
19784866 170 18113336397356105123
200 152 17632576054412065051
20281389 69 18408040710830937041
20645477 70 18131635560824397606
20832881 197 18342177752539992018
21033648 29 18337374007481628889
21236236 1 18200315412218868561
21267235 1 18411145709823440878
21279426 13 18266739082394123893
2215653 11 18272092678030579086
23035841 295 17167581574798182178
23402539 116 17918269870329095535
23536379 177 17632859719980436631
23557571 272 17458908128274913582
23559900 14 18341612650897593416
29717793 49 17060626585928448460
300161 21 17489864981872328210
3004659 81 18334297544525366550
3014965 18 18337950087228987454
335352 9 18413389835211277990
3545911 37 18334860507073532923
4073 2 18188494700142080882
4463277 17 18333453149005813044
495365 180 17489297642578440298
5104073 3 18339640148032477378
542803 24 15357697483001266551
59755656 215 18261111816496326462
633830 44 18114174293714524534
8272917 22 17917999360736538990
90127 26 18114185275671490200

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
14.39
1.63
0.8
5.44
0.02
-0.02
-1
0.2
-1.19
0.05
0.34
-0.05
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.142

> <PUBCHEM_SHAPE_VOLUME>
209

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$