80296
  -OEChem-04252404043D

 39 38  0     0  0  0  0  0  0999 V2000
   -4.9718   -0.9094   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    3.4357    1.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679    0.9677   -0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -3.5040    1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -1.3215    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    1.4462    2.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    1.2199    0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -1.6518    1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    0.5021   -0.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -0.4457   -0.5007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    0.1153   -2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    1.1500   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.9850   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -0.1230   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049    1.4663    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.2539   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -1.5124    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -0.8315   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    2.0848    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    0.8477   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -2.2052    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -0.3446   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    0.6352   -2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    1.6611   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809    1.9153   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -1.6827   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   -1.5638   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806   -0.9092   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937    0.6220   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027    1.0312    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    2.2558   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499    1.1095   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -0.4265   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -1.1583    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -2.2474   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -1.3898   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    3.8241    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.3729   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -3.9356    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 36  1  0  0  0  0
  2 19  1  0  0  0  0
  2 37  1  0  0  0  0
  3 20  1  0  0  0  0
  3 38  1  0  0  0  0
  4 21  1  0  0  0  0
  4 39  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80296

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.65
10 -0.81
12 0.27
13 0.27
14 0.33
15 0.33
16 0.33
17 0.33
18 0.66
19 0.66
2 -0.65
20 0.66
21 0.66
3 -0.65
36 0.5
37 0.5
38 0.5
39 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.57
8 -0.57
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 cation
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
3 1 5 18 anion
3 2 6 19 anion
3 3 7 20 anion
3 4 8 21 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
000139A800000001

> <PUBCHEM_MMFF94_ENERGY>
43.3563

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.286

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 17822282518077874247
11578080 2 18042958771023147541
12596599 1 18050851013973874966
12788726 201 18058731282914666529
13032168 30 18261964040870634083
14341114 328 18342463629309691185
14787075 74 18123468538270373333
15207287 21 16081085991272643805
15852999 172 17385450924833748706
15881359 60 16589176916012008929
18222031 100 16916487256010077983
18981168 100 16342844422590133360
20511035 2 16410405988848523830
20645476 183 17623855617376296761
21069387 34 14562527388138420012
23419403 2 17765167445969580451
23598288 3 18058441002864329541
23598294 1 17917712345019680117
3797600 57 18343578547185552822
7097593 13 17762055437031377322

> <PUBCHEM_SHAPE_MULTIPOLES>
375.25
6.95
2.87
1.88
0.11
0.24
0.06
0.07
1.52
0.2
-2.13
-0.07
-0.13
-1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.529

> <PUBCHEM_SHAPE_VOLUME>
222.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$