48159621
  -OEChem-05082402583D

 39 41  0     0  0  0  0  0  0999 V2000
   -3.3142    1.2404   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -3.1801    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -0.7625   -1.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -2.5641   -0.2934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    0.4005   -0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -1.6407   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -0.6472   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    0.2802   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    0.9915    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    0.6509   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    2.1436    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -3.7778   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -2.3755    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    1.8001    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710    2.5347    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -1.1222    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    0.0534    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -1.1094    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778    2.0792   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1619    0.1250    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5372    1.4406    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872    3.4393   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -1.1056   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -2.2260   -2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -1.4869   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.0791   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    2.7210    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -3.5055    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -4.4081    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -4.3461   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114    2.1271    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    3.4236    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -0.2317   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336   -2.0086    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108   -0.6668    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5300    1.8673    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    3.9420   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    3.4103   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991    4.0419   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
48159621

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.28
10 -0.15
11 -0.15
12 0.3
13 0.62
14 -0.15
15 -0.15
16 -0.14
17 0.09
18 -0.11
19 -0.04
2 -0.57
20 -0.15
21 -0.15
22 0.18
25 0.27
26 0.15
27 0.15
3 0.03
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.66
5 -0.57
6 0.48
7 0.01
8 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
3 3 5 7 cation
5 1 17 19 20 21 rings
5 3 5 7 8 9 rings
6 8 9 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
02DEDB8500000001

> <PUBCHEM_MMFF94_ENERGY>
38.3337

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.629

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18411699893812051081
12107183 9 18334844010310014410
12403259 415 18341063989704546147
12549972 3 17606990324635224939
12596602 18 16298675000409042009
12633257 1 16008753540955686219
12730499 353 18340217310428351835
12769317 202 18271518706811326305
12788726 201 17028275843803584331
13103583 49 13984660322230469437
13402501 40 18413107281723327393
14251764 38 18267865179890587021
14347329 18 18115330924286379076
14466204 15 18410569570331519392
14848178 96 18342176639705982505
17980427 26 18263630788819358447
20567600 254 18334006190701687199
21033648 29 18200307861549902240
21279426 13 18268156362052582110
21304253 13 17975403625878138530
21315764 268 18408598184274034852
21401589 2 18410582816137131339
22122407 14 17549562717022624841
22950370 63 8790890704453268918
23559900 14 17979068285237641851
2838139 119 18271801324080305421
4371632 12 15048898723528769160
508706 21 18268143334936484585
5104073 3 18116162065378309443
57124632 79 18338226060035827731
7808743 9 18337107989754119296
84936 182 18266461997169453683
9981440 41 18334016116255726843

> <PUBCHEM_SHAPE_MULTIPOLES>
426.07
12.52
4.14
1.01
3.34
1.7
-0.02
-12.54
0.55
0.81
0.32
-0.3
0.1
2.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.954

> <PUBCHEM_SHAPE_VOLUME>
235.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$