56401961
  -OEChem-04262417263D

 43 45  0     0  0  0  0  0  0999 V2000
   -0.8642    1.4591    2.2008 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939    1.9856   -0.7583 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    1.0039   -2.3193 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    3.1606   -2.1058 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -3.3770   -0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    1.7072   -0.3631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476    3.3137    2.1410 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -4.5743    1.5479 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    1.7266   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    1.6023    1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    1.8606   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    1.8576   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    1.5713    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    1.6046    1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   -0.5283   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    1.7356    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -3.7060    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -2.9159    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -2.4781   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299    1.5116    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -1.4491   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    0.5562    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    1.9998   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -0.6365   -2.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -2.5863   -2.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -3.2523    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -1.6653   -2.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    2.5043    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -3.9914    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    1.9551   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.5068    2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    1.7369    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -3.5970   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358   -4.7768    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -1.8534    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -3.0660    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -1.3772    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952    0.5973    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633    0.0742   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -2.1792    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -3.4024    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691   -3.3855   -2.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615   -1.7494   -3.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 28  3  0  0  0  0
  8 29  3  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 30  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 29  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56401961

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.08
10 0.04
11 -0.14
12 -0.15
13 0.33
14 -0.15
15 0.03
16 -0.15
18 0.28
19 0.08
2 -0.34
20 0.11
21 -0.15
22 -0.18
23 1.16
24 -0.15
25 -0.15
26 0.2
27 -0.15
28 0.49
29 0.36
3 -0.34
30 0.15
31 0.15
32 0.15
37 0.15
38 0.15
39 0.15
4 -0.34
42 0.15
43 0.15
5 -0.36
6 -0.57
7 -0.56
8 -0.56
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 1 6 9 10 13 rings
6 15 19 21 24 25 27 rings
6 9 10 11 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CONFORMER_ID>
035CA02900000001

> <PUBCHEM_MMFF94_ENERGY>
67.9139

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18196401232396073069
11513181 2 17773853394920421014
12156800 1 17346306055953388967
12202916 173 16546610667530514802
12363563 72 17268911686325576517
12788726 201 18053390082437490489
133893 2 18114729439791471115
13941206 138 18116721896732188742
14114206 34 18125713741494638845
14114211 68 18044083773408451815
14251740 79 18196383725951014924
14251757 5 17250906122632426126
14415361 192 17102878455272312990
14747281 78 16155652546670867951
14840074 17 17907578034308431130
14932701 244 16313910052662025324
15160629 57 17831036631995064812
15463212 79 18338527442255111505
18336668 15 18124573319981777530
20600515 1 17619602002173316785
20642791 178 18054509106850778753
474144 1 18195537986428730451
5282940 2 18408600349011255682
9982175 49 18334854979603493618

> <PUBCHEM_SHAPE_MULTIPOLES>
558.02
8.58
6.03
2.61
2.99
5.79
0.85
-1.94
1.62
4.56
-1.92
0.18
-0.25
-6.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1191.738

> <PUBCHEM_SHAPE_VOLUME>
311.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$