68649034
  -OEChem-04262419533D

 41 43  0     0  0  0  0  0  0999 V2000
    1.0446    0.5176    1.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -0.2850   -1.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -1.8805    0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -1.4862    0.6990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -0.6818   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    0.1654   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -0.1081   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -0.2945    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    0.2898    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -0.3092   -2.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    1.4131   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -0.3359   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -2.2144    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026    0.5259    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    0.4600    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    2.2125   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349   -0.1657   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113    1.7681   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.2322    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -3.5347    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    1.8278    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    1.8836    2.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -1.2440   -3.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.5433   -3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -0.2627   -3.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    1.8048   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -0.6604   -2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011    0.2015    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    0.7507    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825    3.1796   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -0.3470   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036    2.3866   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    0.3596    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -3.5113    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -3.8009    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -4.3095    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    2.0763    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    2.5600    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    1.6597    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    1.1356    3.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    2.8732    3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  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
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68649034

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.37
11 -0.15
12 -0.15
13 0.48
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.14
21 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.62
5 0.41
7 0.1
8 0.31
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
3 2 3 5 cation
3 3 4 13 cation
6 3 4 5 6 8 13 rings
6 6 8 11 14 16 18 rings
6 7 9 12 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0417804A00000001

> <PUBCHEM_MMFF94_ENERGY>
95.9077

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18335988545700320849
10366900 7 18340760545954298926
11370993 70 18188484662254604294
12236239 1 16877663461177357453
12293681 4 17703240541954160763
12633257 1 17771646790656916179
12714826 92 18266470964908225898
12788726 201 17461183185484738403
13583140 156 18272082842629401766
13965767 371 16593368026709950709
16752209 62 17677591203405476591
16945 1 18260264178645586678
18219364 16 17417810694452965662
20600515 1 18336564784171715357
21452121 199 17468486262044030399
22112679 90 17095798918875868246
23175994 123 17846508023412826892
23402539 116 18335416915892327423
23419403 2 17987240117262734449
23493267 7 18410572860323719912
23559900 14 18338806620083215126
7226269 152 18129083564413808112
77492 1 16877946052782261606
81228 2 18118951736446700199

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
6.9
2.52
2.2
4.24
1.76
-0.28
-1.59
0.82
-2.77
-1.33
0.61
-0.8
1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
938.724

> <PUBCHEM_SHAPE_VOLUME>
234.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$