56923421
  -OEChem-04162401423D

 70 73  0     1  0  0  0  0  0999 V2000
    3.8013   -2.4552   -1.0207 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659   -0.7156   -2.2943 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    0.3388   -2.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -3.4526   -0.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233   -1.7373   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205   -3.6512   -0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112    2.1496   -0.6589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -1.3131   -0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -2.8025   -0.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    3.1108   -1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760    3.0594   -2.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    4.5242   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    3.6407   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    5.1032   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    5.0514   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640    0.8338   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    0.0589    0.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0312    0.6718    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    0.5471    2.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -1.6980   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -2.2699   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    1.3704    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -1.7181   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981    1.1210    3.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.1962    3.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848    1.9445    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998   -1.0090   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901   -2.7552    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782    1.8197    2.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271   -1.3770   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174   -3.1231    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1860   -2.4339   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -1.3283    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -1.8101    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    0.0422    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393   -0.9213    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768    0.9309    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.4492    2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952    2.8298   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    3.6317   -3.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    2.0284   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    4.5248   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    5.1824   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    2.9939   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    3.6544   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    6.1424    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    4.5560    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202    5.7311   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    5.4094    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    2.4383    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    0.1322    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    1.5568   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -1.3409    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -0.9297   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    1.0346    4.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -0.3038    4.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    0.3392    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -1.2090    2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    2.5007    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.2369   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059   -3.2951    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122    2.2696    3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -3.6125    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533   -3.9446    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2196   -2.7197   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -2.8738    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.4390   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168   -1.2964    3.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085    1.9982    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290    1.1413    2.7724 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  9  1  0  0  0  0
  1 33  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 50  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 63  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 29  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 29  2  0  0  0  0
 26 59  1  0  0  0  0
 27 30  1  0  0  0  0
 27 60  1  0  0  0  0
 28 31  2  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 66  1  0  0  0  0
 35 37  2  0  0  0  0
 35 67  1  0  0  0  0
 36 38  2  0  0  0  0
 36 68  1  0  0  0  0
 37 38  1  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56923421

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 1.45
10 0.3
16 0.57
17 0.5
18 -0.14
19 -0.14
2 -0.19
20 0.12
21 0.57
22 -0.15
23 0.42
24 -0.15
25 0.14
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.19
31 -0.15
32 -0.15
33 -0.01
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
4 -0.57
5 -0.65
50 0.37
52 0.15
55 0.15
59 0.15
6 -0.65
60 0.15
61 0.15
62 0.15
63 0.42
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.73
70 0.15
8 -0.48
9 -0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 9 donor
6 10 11 12 13 14 15 rings
6 18 19 22 24 26 29 rings
6 20 27 28 30 31 32 rings
6 33 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0364951D00000001

> <PUBCHEM_MMFF94_ENERGY>
105.3821

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.766

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17248932022440499745
11763715 3 18191323601615619934
12160290 23 17535191042878391084
12608794 3 18333741204410380969
12788726 201 17556599943015174969
12977781 61 16736361004461177331
133893 2 17970648482414988813
13692114 37 17615123291845062165
14028597 1 17408558437745323355
140371 6 18268435800613907411
14068700 675 18058712745534688111
14955137 171 18047505294573999667
15324884 4 17546760083172681889
15351339 4 16969135424612229286
15840311 113 17629493990872385961
16114785 44 17980463577755939684
17980427 23 18272090500450329437
20764821 26 18335428911403539588
21033648 144 18056754330721588374
21033648 29 17983304728744764961
2132832 1 18270965760026784273
23559900 14 18192411164954951367
3380486 145 18263366893454422005
3493558 16 18130506417705257754
404807 14 18335973164952714922
460360 51 18041853920613229093
469060 322 18336542733582718594
508706 21 18122613969429581670
5265222 85 16816871742556934388

> <PUBCHEM_SHAPE_MULTIPOLES>
740.18
11.48
6.12
2.68
6.16
6.75
1.76
-8.4
3.08
2.73
-3.07
-1.01
0.78
-2.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1570.195

> <PUBCHEM_SHAPE_VOLUME>
414.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$