49202031
  -OEChem-04232417583D

 46 48  0     0  0  0  0  0  0999 V2000
   -1.9003    1.1553    1.9047 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    2.4969    2.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    0.4992    2.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -1.5471   -2.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    0.1425    1.6995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -0.4443   -0.8488 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -0.5688    0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -1.1345    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336   -1.4095   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    0.7183   -2.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    0.7253   -2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    1.2162    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -0.5574   -2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -2.1130    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -2.6630   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    0.6632   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -3.3667    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -3.6416   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949    0.2692   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    2.2085   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    1.8420    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    0.3147   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    2.2541   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864    1.3071   -2.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    1.7505    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -0.6181    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745    0.5007    2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    0.7877   -3.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    1.5889   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    1.6186   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461   -0.1347   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723    0.6113    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    0.4552   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -1.9271    2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -2.9572   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -4.1301    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -4.6183   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -0.5115    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    2.9498   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107    2.8122   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396   -0.4228   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    3.0250   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864    1.3420   -3.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246    2.6514    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -1.6161    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    0.4054    3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49202031

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 1.45
10 0.06
11 0.14
12 -0.01
13 0.57
14 -0.15
15 -0.15
16 0.17
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.16
27 -0.15
3 -0.65
32 0.42
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.76
6 -0.55
7 -0.62
8 0.2
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
6 12 19 20 22 23 24 rings
6 7 16 21 25 26 27 rings
6 8 9 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02EEC36F00000001

> <PUBCHEM_MMFF94_ENERGY>
67.4511

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17329210823347210733
11399939 17 11317164733002773801
11595378 159 17971772191988919122
121448 382 18271231764588992171
12156800 1 16670992770436222237
12160290 23 18266474271991241831
12422481 6 17604164627460372841
12596599 1 13542204774455804680
12788726 201 17605841549373756363
13149001 5 17912617371387872777
13583140 156 18269264824470986296
14251764 3 18411131407571984252
14415361 192 17398390213745950989
17349148 13 18272932696055012252
17492 54 16772078519119321612
17974551 9 15574722373784548612
18981168 100 17773619250350475494
20197701 30 18044347514216731231
20429585 67 16916779756009756895
20600515 1 17907307902778374243
21033648 29 18188481381295540784
22907989 373 17987246714232546904
23419403 2 17696464457919062689
23598288 3 17241058707082720467
238 59 16630526254472607980
3493558 16 18044909343316115995
35225 105 18337106860420190126
445580 2 16952523585953649410
469060 322 18116728485518060387
57527585 21 17273986911297740241
7097593 13 15068638092325638172
81228 2 17904519463759396107

> <PUBCHEM_SHAPE_MULTIPOLES>
526.95
7.37
3.38
3.04
4.37
2.24
-0.5
-3.95
-1.42
-2.74
1.08
0.51
-0.48
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1117.069

> <PUBCHEM_SHAPE_VOLUME>
292.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$