58939763
  -OEChem-04262423253D

 48 49  0     0  0  0  0  0  0999 V2000
   -3.5534    2.4580    0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5877   -1.7846   -1.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.1547    0.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -1.2027   -0.6971 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -1.4129   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    0.7386    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    0.1987    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -2.5541    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    1.8161   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -3.8978   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    2.7571   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -0.6627   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.3046   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    1.4083    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    0.9168    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    1.7637    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.2228    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -5.0004    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    3.7772   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839    0.3428   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -0.9693   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    0.5438    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -1.3451   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -1.6260   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    0.1625    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    1.1655    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -2.6525    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -2.3173    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    2.4093   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    1.3337   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -3.8153   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -4.1676   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    2.1776    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    3.2800    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -1.6223   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    2.1244    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    2.7175    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -2.0818   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -4.7733    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -5.9516    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -5.1287    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202    3.2836   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739    4.4404   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    4.3936   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802    0.5541   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9865    1.4720    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1517   -0.2733    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097    2.6112    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 48  1  0  0  0  0
  2 21  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  4 38  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 19  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58939763

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
34
54
57
60
37
46
39
59
14
52
24
27
7
25
44
56
30
53
42
61
26
16
38
8
3
55
22
32
51
48
17
47
12
19
49
28
41
62
21
58
45
33
9
20
2
31
4
29
11
6
23
13
5
18
50
35
36
15
43
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
12 -0.15
13 0.12
14 -0.15
15 0.03
16 -0.15
17 0.05
2 -0.57
20 -0.12
21 0.62
22 0.14
3 -0.84
35 0.15
36 0.15
37 0.15
38 0.37
4 -0.55
48 0.45
5 0.37
6 0.37
7 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 18 hydrophobe
1 19 hydrophobe
1 2 acceptor
1 3 cation
1 4 donor
6 4 13 15 17 20 21 rings
6 7 12 13 14 15 16 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>
15

> <PUBCHEM_CONFORMER_ID>
0383597300000001

> <PUBCHEM_MMFF94_ENERGY>
54.7991

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.62

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18337104687314561292
10554248 39 18267008489377909573
10759866 29 18342177769144899893
12107183 9 17765437547973293609
12293681 160 17987529280716825456
12788726 201 17418105282329127305
13140716 1 17695327553973860659
13533116 47 18341607088925851883
13540713 5 18201720600947672105
13631057 29 18055069028493748383
13955234 65 18336551534271284690
14528608 73 18268432506753754292
14790565 3 18267587003686513036
15042514 8 17114101067615560018
15196674 1 18272087176361874397
15230672 131 15024440589765618230
15250474 111 18271794718859103743
15442244 35 18198340654568825811
17492 89 18339641144755500787
1813 80 17898567567058409306
19784866 34 18338236093406517540
20286276 3 18338522928333504499
20600515 1 17409084700103549050
21054139 6 18270675501941745102
21267235 1 18272095937789599471
21421861 104 18337102363647804642
2255824 54 18411140191397347886
23366157 5 18336268934060530306
23558518 356 18196659488257608601
23559900 14 18059008359480550402
23566358 27 18338520742253231662
25147074 1 18059299755684126033
335352 9 17909829834622983701
474 4 18188494695768128268
5104073 3 18130508510092842115
53777708 50 18342178817227690017
59755656 520 18191863647172641420
6058803 2 18272087150254460539
67856867 119 18411694375142812856
77188 2 17976256834263712550
9709674 26 18336830801197364387
9981440 41 18264207088036479226

> <PUBCHEM_SHAPE_MULTIPOLES>
431.05
10.96
4.97
0.93
5.7
5.11
-0.01
-4.78
-1.82
-10.24
0.38
-0.04
-0.08
-2.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.185

> <PUBCHEM_SHAPE_VOLUME>
248.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$