58060611
  -OEChem-05132400583D

 62 66  0     0  0  0  0  0  0999 V2000
    2.1246    3.4717   -2.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -1.9671    0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759    0.9972   -1.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872   -0.2615   -1.6321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -2.4300   -0.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -0.7575   -0.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    2.1285   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    1.3610   -3.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    3.0693   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226    2.3438   -3.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -0.1721   -1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -1.1630   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -2.3081   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -1.0465   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -1.4004   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -3.3216    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100   -2.0747    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -3.2134    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242   -1.5431   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033   -0.7655    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -0.1353    2.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032   -0.9190   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618   -0.1862    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    1.0742    2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063   -0.2254    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6277    1.0232    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    1.6535    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970    0.6350    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5471    1.2914    1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3659   -0.4296   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360    1.7473    3.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9067    1.0872    1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3160    0.2265    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1100    2.2104    2.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    2.6610   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    1.7858    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    0.4721   -3.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    1.8218   -3.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    3.9697   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    2.5978   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    1.8678   -3.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    2.7064   -4.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -0.1692   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -4.2231    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -4.0240    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -1.2166   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -2.6050   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -0.5839    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927   -1.5860   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7049   -0.6725   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5293    1.4744    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    2.5964    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414    0.8038    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6997   -1.0972   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967    2.3211    3.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.0129    4.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    2.4296    4.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6571    1.5907    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3745    0.0670    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8728    2.9670    3.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973    2.7467    2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9172    1.6424    3.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 19  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 31  1  0  0  0  0
 25 28  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 32  1  0  0  0  0
 29 34  1  0  0  0  0
 30 33  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  2  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58060611

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 0.28
11 0.41
13 0.31
14 -0.15
15 0.48
16 -0.15
17 0.08
18 -0.15
19 0.39
2 -0.17
20 0.08
21 -0.15
22 0.3
23 -0.15
24 -0.14
25 0.09
26 -0.15
27 -0.15
28 -0.15
29 -0.14
3 -0.84
30 -0.15
31 0.14
32 -0.15
33 -0.15
34 0.14
4 -0.62
43 0.15
44 0.15
45 0.15
48 0.15
49 0.06
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
58 0.15
59 0.15
6 -0.7
7 0.37
8 0.37
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 6 acceptor
3 3 4 11 cation
3 4 5 15 cation
6 1 3 7 8 9 10 rings
6 12 13 14 16 17 18 rings
6 20 21 23 24 26 27 rings
6 25 28 29 30 32 33 rings
6 4 5 11 12 13 15 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>
1

> <PUBCHEM_CONFORMER_ID>
0375EF4300000001

> <PUBCHEM_MMFF94_ENERGY>
122.6194

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.925

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18334569179969814759
10165383 225 18411133655010914090
10190108 129 18335985255940008106
11297750 10 17834678197701469670
11621639 208 15910542795920878713
117089 54 12180433239793377425
11991303 11 14764051420170373989
12035758 1 17676759942149212542
12559416 39 14277714466695319209
12661589 4 13190633788380882089
12758862 65 16660370276730811481
13540713 5 17826235378254572159
13751561 76 16630256826331121172
14020679 6 17385717049687371762
14849402 71 18187654655735550269
15328829 1 18128801097432060527
15475509 35 15213012760813628432
15840311 113 18202001006308785855
15950262 2 16987144140779785088
20642791 268 18411132562918434327
20721686 146 17275384322078537104
21136928 87 14734789404173034259
22122407 14 17703788154142116187
2260408 40 18411420587862650503
24771293 8 18338225081315975902
249057 25 18413395324632896471
2838139 119 16917056802431995697
3178227 256 17675926499371231479
394071 54 18259980483360661878
4112364 45 18339364179525839549
437795 139 15068624859974724829
44426699 153 15864614104560575952
504579 68 9655578496694690083
5104073 3 17750808816865910619
57359948 33 14979688641827708529
57527358 35 16770960393909971350
5951187 136 17132120164286319136

> <PUBCHEM_SHAPE_MULTIPOLES>
668.04
20.26
3.53
3.28
37.98
0.33
3.79
13.35
-13.76
-1.29
-1.74
-4.16
2.62
-2.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1460.355

> <PUBCHEM_SHAPE_VOLUME>
360.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$