373978
  -OEChem-04252421403D

 32 34  0     1  0  0  0  0  0999 V2000
    1.2636    2.2935   -1.0937 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.4245   -0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    2.7620    0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    0.4105    1.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -2.7587   -1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -1.2557    0.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -1.7013    0.7635 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999   -0.1397    0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    1.3701    0.6128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1076    0.5613    0.5692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1334    0.9219   -0.6664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6127   -0.7592    0.0038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3719    0.9180   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   -1.5573   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -0.0545   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    0.3218   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    1.5753   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.4921    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -1.9913    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    1.1523    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    1.0401   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    1.5331   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.3833    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -1.0026   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -1.8076   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    3.2205    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -0.0234    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    2.1283   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -3.2489   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -2.9707    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901   -0.7999    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942    0.7548   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  2  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
373978

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.28
11 0.46
12 0.28
13 -0.14
14 0.28
15 0.26
17 -0.11
18 0.41
19 0.47
2 -0.56
26 0.4
27 0.4
28 0.15
29 0.4
3 -0.68
30 0.15
31 0.4
32 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.62
8 -0.9
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 8 donor
3 6 7 19 cation
3 7 8 18 cation
5 1 13 15 16 17 rings
5 2 9 10 11 12 rings
6 6 7 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0005B4DA00000003

> <PUBCHEM_MMFF94_ENERGY>
51.2822

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.171

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18413670222886347655
11132069 177 18410005507981275858
11578080 2 18125692760506206837
11806522 49 18336539516920920798
12236239 1 18342177786630652695
12251169 10 18338803316462027609
12553582 1 18187368709771522422
12596599 1 18342749519523403158
13140716 1 18044949101748558722
13538477 17 18343587347663421005
13583140 156 16772931641795681626
13764800 53 16343713101458860667
13862211 1 18186793674487239458
14178342 30 18266725910045756298
14787075 74 17408517798226879605
15099037 8 18411133679788746087
15209289 33 18408045117382765938
15375462 189 18410864290913381497
16945 1 18114467863097510308
19050596 39 18410299124445631457
19422 9 18342742961060680894
19433438 48 18411416206832133643
200 152 18336818771341575735
20442098 301 18411983520419527986
20645477 70 17749662012545714175
21267235 1 18408610283207281815
21634736 98 18265330801536319238
22112679 90 18201444735156019557
22445834 79 18335426720600816433
2255824 54 18188218718375690236
23388829 49 18408040727567558229
23402539 116 18408594868986102086
23557571 272 17346323699657590915
23559900 14 18270385196090754705
23598291 2 18410020948172661484
2748010 2 16749861422338294150
34934 24 17897722067969663140
6992083 37 18265336101320201357
7097593 13 18339364037348345994
77492 1 18341901826286624069

> <PUBCHEM_SHAPE_MULTIPOLES>
356.44
7.43
2.58
1.13
1.42
0.09
0.11
-2.57
0.86
-0.5
-0.31
-0.92
-0.01
-1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.844

> <PUBCHEM_SHAPE_VOLUME>
200

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$