85725
  -OEChem-05042412123D

 33 33  0     1  0  0  0  0  0999 V2000
    4.2855    0.0725   -0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.3056    0.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    0.1590   -0.1110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1285    0.2384    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    0.1941    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    1.5079   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558   -0.4489   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -1.0303    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820    1.3788    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7104   -0.9323   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996   -1.0712    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    1.3381   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794    0.1129   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -1.2136   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -0.5620   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949   -0.6017    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    1.1384    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -1.2014    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    1.9842   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.2062   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065    1.4148   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.5012   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -1.1580   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386   -1.9575    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    2.3396    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297   -1.9115    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1456   -0.2298    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -1.0291   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -2.0562    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    2.2640   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313   -1.7093    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341   -1.0578   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -1.8356   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85725

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
44
40
43
14
10
50
38
47
25
37
35
41
46
19
8
31
39
45
33
49
42
36
5
6
7
27
26
18
11
34
20
21
9
28
2
12
16
15
48
24
4
23
1
22
29
17
13
32
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
11 -0.15
12 -0.15
13 0.08
14 0.28
18 0.36
2 -0.9
24 0.15
25 0.15
29 0.15
3 0.27
30 0.15
4 0.14
5 -0.14
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
6 5 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00014EDD00000003

> <PUBCHEM_MMFF94_ENERGY>
32.1819

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16588853591106322045
11089746 13 12829490384927335334
114248 4 18186801391778260887
11471102 20 18409449219290242968
12251169 10 11312054357252543745
12715332 25 17632856451326150375
13690532 89 18272654528335163638
13705890 14 18273213084568585704
13862211 1 18338798919154339186
14252887 29 11959741477193358804
14350574 20 18412266146442101838
14576447 43 18412259532308874242
14911166 2 18333455348118752306
15048467 5 11891340863599388334
15188451 53 13973387111758722485
15375462 189 14476961147234392670
15477762 27 18342740710877541230
17834076 25 11386364846189039495
18915474 69 18059567066032728911
19433438 38 18335135345624131967
19784866 240 17988651778339051967
200 152 18273496771321520265
20112054 13 8214135248905646922
20645477 70 18413672417724970326
20671657 53 18131073714566827288
20871999 31 18040426660558797965
21119208 17 18335700559341777231
21256008 61 18343584044859690792
21501502 16 17751069215630757457
21637258 2 17418084412929814415
221490 88 18194406812286438419
23402539 116 18040431071041668397
23402655 69 18115582648045878285
23503953 91 11671770576969059582
23557571 272 18334577902246234157
26918003 58 11815896773568334775
2871803 45 18260261949836894307
29717793 49 17917993875947146837
3060560 45 18261107495780169726
3286 77 18272369788888253236
42 15 14045743742314371831
465052 167 17703228546353466423

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
10.27
1.41
0.89
6.32
0.25
-0.04
-4.36
3.11
-0.4
0.12
0.15
0.03
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.616

> <PUBCHEM_SHAPE_VOLUME>
165.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$