496016
  -OEChem-05241303133D

 33 34  0     1  0  0  0  0  0999 V2000
    2.1258   -1.6431    0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139   -0.9508   -1.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    1.5761   -1.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.6643    0.6589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    1.0089    0.8294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1453    1.0271    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    0.6731   -0.0875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2292    0.1806    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    2.3276    1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113    0.5461   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    1.8735   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -0.8641    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -0.7136   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -0.0835   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -1.5030    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -1.1172    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075   -3.0020   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    0.2313    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    1.4001   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    3.1654    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    2.2676    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893    2.5668    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403    2.6605   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    2.0444   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -1.1813    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    0.3919    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973   -0.0298    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    0.2162   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -2.3099    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -1.6272    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -3.2942   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -3.1324   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -3.6364    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
496016

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
59
43
35
47
44
56
54
55
42
24
46
10
32
51
14
38
17
20
49
4
48
58
11
45
13
52
30
29
26
31
60
34
22
2
40
39
23
50
33
36
9
16
25
6
18
15
27
57
53
1
5
7
41
28
12
19
37
8
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.15
11 -0.3
12 -0.15
13 0.66
14 -0.15
15 -0.15
16 -0.15
17 0.28
2 -0.57
23 0.15
24 0.27
25 0.15
26 0.36
27 0.36
28 0.15
29 0.15
3 0.03
30 0.15
4 -0.99
5 0.18
6 -0.18
7 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
1 9 hydrophobe
5 3 6 8 10 11 rings
6 8 10 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0007919000000003

> <PUBCHEM_MMFF94_ENERGY>
30.4206

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.687

> <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18337401533958040918
11582403 64 16319407331369788205
12202030 40 18409730629689352884
14115302 16 15647327606448979281
15207287 21 18262501693535085210
15375358 24 18334566988565406029
16945 1 18187378600859763021
18981168 100 11243129271995474838
19049666 15 18339070489377140193
20201158 50 18408602573708973266
20279233 1 18334856142980513307
20645476 183 15140950786415357147
20645477 70 18060129960167217861
21061003 4 18202284727537743800
22721475 48 18335990834500723121
22802520 49 18260831445251877067
23402539 116 17677034828656393884
23419403 2 16457345325955359226
23526113 38 18197196088686947177
23557571 272 17967527960978049972
23559900 14 18187918435905572778
2748010 2 18186792591759556043
474 4 16054607668760349144
495365 180 18057582426117385345
5262128 65 17024052417824767374
568465 68 18270682094605872296
77492 1 15841271553220293297
81228 2 18040719130361986453
9709674 26 18262232222923576630

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
5.54
2.5
1.4
1.56
0.93
-0.07
1.83
0.03
-1.41
0.18
-0.12
-0.28
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.626

> <PUBCHEM_SHAPE_VOLUME>
183.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$