58065812
  -OEChem-04192422433D

 64 68  0     0  0  0  0  0  0999 V2000
   -2.4023   -3.3134    2.3906 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -2.9286   -1.5349 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    3.4006    0.4105 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -0.7287   -0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    0.9581   -1.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -1.9101    0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -3.1352    0.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -4.1971   -0.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554    2.1597   -0.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    2.9642   -1.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    2.6004   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    2.7209    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    0.4794    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    1.2427   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    1.3611    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704    0.7933    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    2.4183    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    3.4192   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694    2.5744    2.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    3.6449    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776    1.1218   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049    0.3534    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -0.2255    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -1.8905   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -0.1097   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381   -1.3088    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -1.0772   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -2.2762    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -2.1604    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352   -2.9692   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -3.0780   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -4.1074   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    0.9591   -2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    2.2443   -2.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    0.2146    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    0.6357   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.4069   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939    1.5297   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    0.8272    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    4.2429    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327    1.6119    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4143    0.5739   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8216    2.1441   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6776    0.8671    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489   -0.6903    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    2.0466    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    1.6976    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    3.3678    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    3.6459   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    2.8658   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    4.3720   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    1.8071    2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    2.2875    3.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    3.5188    3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259    3.1987    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    3.8281    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    4.6185    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.6373   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -1.4111    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176   -0.9973   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -4.0842    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -5.0057   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    0.0987   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    2.6807   -3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  4 58  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 33  1  0  0  0  0
  6 24  2  0  0  0  0
  6 31  1  0  0  0  0
  7 29  1  0  0  0  0
  7 31  1  0  0  0  0
  7 61  1  0  0  0  0
  8 31  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 41  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 30  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 59  1  0  0  0  0
 27 29  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  2  0  0  0  0
 30 32  2  0  0  0  0
 32 62  1  0  0  0  0
 33 34  2  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58065812

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
71
26
109
45
98
32
118
83
27
33
113
114
72
119
115
106
123
24
120
70
122
76
93
31
87
89
126
59
86
7
15
75
69
99
21
95
60
34
101
88
102
97
110
5
92
65
117
35
68
56
77
2
108
78
107
111
100
30
29
85
73
22
55
25
52
28
37
63
54
19
96
104
13
38
46
82
90
84
116
105
61
9
57
103
41
49
80
53
112
74
66
3
79
94
50
17
23
48
6
67
12
62
42
4
36
10
40
16
121
124
20
58
43
14
91
8
125
47
18
81
11
39
64
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.19
10 -0.23
11 0.27
12 0.27
13 0.37
16 -0.07
2 -0.19
21 -0.2
22 -0.2
23 -0.03
24 0.41
25 -0.02
26 -0.15
27 -0.15
28 0.19
29 0.1
3 -0.9
30 0.19
31 0.72
32 0.16
33 -0.3
34 0.08
4 -0.87
40 0.36
41 0.1
42 0.1
43 0.1
44 0.1
45 0.1
5 0.59
58 0.4
59 0.15
6 -0.62
60 0.15
61 0.4
62 0.15
63 0.15
64 0.15
7 -0.6
8 -0.62
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 cation
1 3 donor
1 4 donor
1 7 donor
3 11 17 18 hydrophobe
3 12 19 20 hydrophobe
4 6 7 8 31 cation
5 5 9 10 33 34 rings
6 23 25 26 27 28 29 rings
6 3 11 12 13 14 15 rings
6 6 8 24 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0376039400000001

> <PUBCHEM_MMFF94_ENERGY>
108.1605

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.822

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 15812841051453773078
11456790 92 17901399900463304699
12100795 323 18191868044264311533
12156800 1 10959422488195620380
12422481 6 18187924053095451896
12633257 1 17896593071539249185
12788726 201 16539031149722394364
12925494 130 18193277391493486961
13402501 40 18261962838327212159
1361 2 18341038727329507711
14279260 333 16824463290452679110
14725015 67 18044085770519985347
14856354 85 16881312904217578216
150020 26 18410022056453409178
15274700 34 17464547773683131011
15351339 4 17179401079894305307
15629462 23 16900467036101681191
1979834 28 18263375827102377361
20764821 26 18265042712167496148
21133410 38 18129941295290052247
21133410 52 14731122765380140843
22122407 14 17844267146275983001
23559900 14 18261969483000211279
238918 7 18267562711683302784
25019877 29 16478556378667123662
3187 122 17752205252045722451
3493558 16 16767338245962359105
4403749 210 17907565179835954112
469060 322 17835785774960497583
5081480 168 18128824053430266156
508706 21 18113615660287586551
5171179 24 18192991522553449677
5265222 85 17833848431911040620
581034 39 17905621243346013868
6287921 2 18121801665779355358
9862522 239 18051112990035918994

> <PUBCHEM_SHAPE_MULTIPOLES>
645.31
10.2
6.03
2.14
4.41
3.65
-0.21
-5.16
3.23
-6.3
-0.89
0.81
-0.99
4.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1394.884

> <PUBCHEM_SHAPE_VOLUME>
355.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$