58538866
  -OEChem-04242415483D

 70 74  0     0  0  0  0  0  0999 V2000
   -2.8324   -1.2689    1.7955 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751    1.9590    1.0777 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    3.0880    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    1.8193   -0.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9070   -0.7077   -0.3367 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    1.2438   -1.3247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    0.0457   -0.9628 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101   -0.6592    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3071   -2.0858   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8904   -1.4587    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2851   -2.3938    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154   -0.3129   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    1.2119   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944    1.6804   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570    1.9852   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    1.3983    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   -1.3274   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    0.8864   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -0.3543   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    0.6103   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -0.6175    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304   -2.0232    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1395    1.0130   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    0.2721    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -0.3220    1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.0123    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    2.2212    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904   -2.0104   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -0.5507    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    1.6580    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -3.3766    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140   -3.3537   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    1.5515    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3982    0.5899   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -4.0393   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0809    1.6669    1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4982    0.7052   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3396    1.2437    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7730   -1.1434    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7174    0.3622    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7789   -2.1872   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -2.7735   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7303   -0.7980    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6241   -2.0132    2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2327   -3.4449    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3151   -2.1841    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094   -0.7567   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840   -0.6839   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782    1.6367   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5190    1.6165   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169    1.2870   -2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934    2.7740   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    0.3716   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294    0.5160   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767    1.8987   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    0.1100   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -1.2805   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -0.5024    2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566   -0.6655   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    3.3034    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -1.5387   -2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -1.6329    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    2.3119    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -3.9296    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0638   -3.8633   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5385    0.1708   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491   -5.0838   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569    2.0856    2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4783    0.3760   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1961    1.3334    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 53  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 14  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  2  0  0  0  0
 16 27  1  0  0  0  0
 17 22  1  0  0  0  0
 17 28  2  0  0  0  0
 18 23  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 21 25  2  0  0  0  0
 22 31  2  0  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 58  1  0  0  0  0
 26 29  1  0  0  0  0
 26 59  1  0  0  0  0
 27 30  2  0  0  0  0
 27 60  1  0  0  0  0
 28 32  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 35  1  0  0  0  0
 31 64  1  0  0  0  0
 32 35  2  0  0  0  0
 32 65  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 38  1  0  0  0  0
 36 68  1  0  0  0  0
 37 38  2  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58538866

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
143
127
16
149
118
107
139
7
110
134
56
39
66
104
137
136
54
87
82
68
75
148
132
89
117
83
33
102
44
123
122
93
86
41
61
57
119
70
94
32
145
24
72
74
124
88
106
35
22
147
63
115
18
84
130
100
40
38
76
64
50
45
108
133
51
34
116
65
78
36
90
103
58
112
42
12
71
92
25
26
62
113
126
99
49
60
128
37
109
6
97
67
48
131
14
101
80
55
144
138
95
52
111
141
4
59
28
121
23
135
69
79
73
30
150
91
53
125
31
96
151
17
77
114
146
10
9
105
47
98
43
46
129
142
21
15
29
140
8
81
19
120
1
13
85
2
20
11
5
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.2
12 0.27
14 0.3
15 0.54
16 0.09
17 0.12
18 0.44
19 0.2
2 -0.19
20 0.57
21 -0.04
22 0.1
23 -0.14
24 0.03
25 -0.18
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 0.19
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
4 -0.57
5 -0.81
53 0.37
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.48
70 0.15
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
5 5 8 9 10 11 rings
6 16 24 26 27 29 30 rings
6 17 22 28 31 32 35 rings
6 23 33 34 36 37 38 rings
7 1 7 17 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
037D3B7200000003

> <PUBCHEM_MMFF94_ENERGY>
110.0816

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.682

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15647052685877698769
10055352 69 10953753205191844326
10391435 84 14476955697153249796
10674148 151 15769499743066030257
11146346 171 14707208782417904160
12082328 90 17968099779965259850
12643181 29 18272650143004905471
13782708 43 18197220450205582866
13811026 1 17275101739252958696
14279260 333 18270957926090760964
15064986 266 18187930629561248683
15183329 4 18272091599556171293
15230672 131 18411699898160220798
15326923 82 9727629489246551913
1577012 14 17822286937815532036
20105231 36 17240490203826529377
21781055 127 18201158737151459635
21927370 108 17678183905241065579
22164985 6 18335136493366850484
3418910 222 10881395426683090214
4098825 35 18334297578009489514
4169191 19 9727642691807480842
42767 39 18409444792218554658
474113 269 18341614777476273102
58083652 198 15626222459410877794
6126387 218 15841832222471993553
6523845 18 15430044240134017930
9689198 14 7853576829780389914

> <PUBCHEM_SHAPE_MULTIPOLES>
751.92
33.32
3.48
1.69
67.6
2.57
-0.04
7.87
1.8
-2.12
0.29
-0.05
0
-3.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1609.645

> <PUBCHEM_SHAPE_VOLUME>
418.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$