58988081
  -OEChem-05052420093D

 54 56  0     0  0  0  0  0  0999 V2000
    6.1340   -0.3524   -1.4333 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    3.4341   -2.4484 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    0.8830    1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -0.6908    2.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -0.6050   -0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137   -1.2103   -2.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -0.8851    0.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    1.2717   -1.9581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   -2.1711   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -1.8322   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433   -2.3946   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9425   -1.0661   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309   -3.4572   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -0.6168    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -2.7405   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -0.3096    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -1.2179    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -2.4332    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -0.9171    1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -0.5994    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    2.0382    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -0.6159   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   -0.3335   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   -0.3007    1.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127   -0.0347    1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -0.0186    2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    2.1564   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    3.0841    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039    3.3205   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    4.2483    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    4.3664   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   -3.2411   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -1.5083   -2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -2.6037   -2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457   -0.1230   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356   -0.8770    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9007   -1.3568   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129   -3.3426    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916   -4.3259   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275   -3.7021   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116    0.1070    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -3.6940   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.1541    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -1.0814   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987   -0.8430   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.2678    2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533    0.1949    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    0.2157    3.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.3650   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    2.9969    2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    5.0626    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    5.2726   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027    1.4597   -2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8645    1.8747   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 44  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58988081

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
170
62
65
103
168
169
174
182
54
122
184
156
114
90
3
176
185
147
131
157
143
164
53
140
60
178
86
26
31
56
93
34
87
66
177
5
40
118
113
146
63
109
105
58
47
79
121
83
82
175
171
130
136
163
51
20
85
35
150
80
33
57
166
139
116
138
123
76
104
70
167
119
41
181
29
95
23
155
134
30
68
84
151
37
183
124
127
8
186
89
115
153
71
152
36
48
17
19
102
149
128
12
44
74
11
110
59
45
165
97
38
21
154
43
162
55
137
61
129
24
111
10
78
135
9
72
117
172
18
142
141
96
100
159
148
180
4
13
132
25
2
67
106
81
98
101
7
173
92
158
126
73
27
99
22
107
112
64
15
32
125
108
133
46
52
69
39
49
88
50
160
91
145
94
14
42
6
77
144
75
28
161
179
120

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 1.45
10 -0.14
14 -0.15
15 -0.15
16 0.08
17 0.09
18 -0.15
19 0.54
2 -0.19
20 0.12
21 0.08
22 -0.15
23 -0.01
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.19
3 -0.17
30 -0.15
31 -0.15
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.65
50 0.15
51 0.15
52 0.15
53 0.42
54 0.42
6 -0.65
7 -0.55
8 -0.98
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
4 9 11 12 13 hydrophobe
6 10 14 15 16 17 18 rings
6 20 22 23 24 25 26 rings
6 21 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0384163100000001

> <PUBCHEM_MMFF94_ENERGY>
91.4225

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.766

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17985843544507027521
105312 117 18198061383285001280
10670039 82 18408326571248656294
10871710 139 18187367584611566137
10940486 97 18128245895810623967
10985338 15 17696495996017469293
11101153 10 18263652912717736452
11421498 54 17969201418261270075
11477941 20 18411980295300405700
12788726 201 18334287678025671555
13540713 5 18043238042597025074
13560911 23 8502079692490696950
13617811 41 18410292557483366759
13673619 4 17561088050347485698
13690498 29 18060143145743488846
13692115 46 18131633396550881607
13761468 95 17757290193003874156
13782708 43 17632296795997922526
13911987 19 17821727273480801291
14068700 675 18262229023241448349
14114211 80 17837218069060471833
14294032 229 18266745688655621177
14347332 77 18342731893215471242
14556957 393 18260555553648502949
14910302 57 17917990594449934898
14955137 171 18194401319957171107
15198563 99 18412537709394442957
15444296 121 18335993056149322427
15448158 71 17462279128348327072
15513586 35 17751103447027385504
15961568 22 18122331648244626480
16994733 274 15141222323191433007
19958102 18 18202003201042849502
20642791 239 17604139441608228425
21033650 10 18337681832467173458
21120745 212 18410298029835996153
21641784 216 18334003995604244253
21756936 100 17605013450336477392
22122407 14 15719396131300339582
22393880 68 18059859416220372482
22907989 373 18192691394338431229
23559900 14 17773872180721933962
249057 25 17894622635734121770
255183 451 17981316009549623159
283562 15 18337095809786238795
3552219 110 17749966535023836273
46194498 28 17917145109184990952
469060 322 18333167259092840401
497634 4 17489317398826667474
5252454 2 18121218680019750608
59755656 520 17487633926444910449
6608658 132 18113901524531158140
7237137 82 18410569570062448473
7808743 9 18190186693907881640

> <PUBCHEM_SHAPE_MULTIPOLES>
601.1
15.19
4.79
2.22
23.23
5.99
-0.4
-8.25
-7.37
-10.35
-1.63
2.19
0.27
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1285.277

> <PUBCHEM_SHAPE_VOLUME>
338.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$