108474
  -OEChem-04162411503D

 29 30  0     1  0  0  0  0  0999 V2000
    0.1068    0.3594    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3299   -0.1333   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    1.5261   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071    0.6498    0.6375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    0.1664    0.9322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2127   -1.3381    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -1.5253   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891   -0.2830   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    0.7743   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    0.8689   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.3251   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    1.0244    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -0.8732   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789    0.5192    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298   -1.3785   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -0.6823    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    0.4875    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5106   -1.7758    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -1.8414    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347   -2.4253   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799   -1.5508   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.5876    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    1.9653   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    0.5717   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    1.9602    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -1.4248   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010    1.0609    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802   -2.3144   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016   -1.0760    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108474

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 0.42
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
22 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.73
5 0.36
7 0.06
8 0.57
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
5 4 5 6 7 8 rings
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001A7BA00000001

> <PUBCHEM_MMFF94_ENERGY>
34.409

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988370342428380432
11370993 70 17989208148429436846
11401426 45 18334290985524567643
11543360 7 12540988433534895992
11615757 297 16056884653966501026
12251169 10 17561362898558488188
12390115 104 8934460548348562111
12555020 224 18260543438036682207
12815109 37 18186799192791883050
13533116 47 17775007855837061807
13897977 58 9151175355239668387
14252887 29 17489314053674877958
14386348 63 18409449180809539070
15375358 24 18412546521923236287
16752209 62 17168413892162921253
17834072 14 18408886277773697399
17834072 8 17603578630559135383
18186145 218 15357979022481744333
19141452 34 18411983581050295127
19862831 5 15574713612140409152
200 152 17989484121805560149
20279233 1 18412550915795949986
20374829 77 18187080667784547883
20645477 70 18041001773453198414
21065199 12 18060138717653026344
21501925 9 18411139151772383316
21652331 79 9511465511130110643
22485316 2 18272369793098376227
22646028 1 17967814942371488978
22854114 59 17918275359360616050
23402539 116 18413384329073701869
23402655 69 12324246061980910074
23557571 272 18334572417557451916
23559900 14 18338515347695375088
26918003 58 18130786750558206098
2871803 45 18187364298988042874
347723 3 18261109669682156137
351380 180 18131068238066475123
4047638 21 9799691498289053820
42 15 18272373057600503880
4214541 1 18343304729993327113
522135 26 12468353553364621272
5283173 99 18339634530516408029
5374978 207 17704073997115877312
542803 24 13912323477581537366
69090 78 18343018899977852382
9709674 26 18337115677840751962
9882013 296 15410901759779367375

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
11.13
1.41
0.98
0.36
0.25
0.02
2.53
0.82
-0.1
-0.12
-0.19
-0.05
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.299

> <PUBCHEM_SHAPE_VOLUME>
172.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$