650978
  -OEChem-05072415293D

 37 37  0     0  0  0  0  0  0999 V2000
    2.8902    1.5950   -0.5279 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    0.1227    0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977   -0.7961    0.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669   -1.4079   -0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -1.4356   -1.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.3979   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096   -0.2611   -0.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    1.6066    0.2162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    1.2501    0.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108   -0.0561   -1.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    0.3170    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    0.2283   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437   -0.4430    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    0.9649   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -0.4826   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    0.1193    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2242   -0.4925    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150   -0.7428    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    0.3573    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2065    0.2457    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946   -2.0872    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240    1.3594    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    0.2636    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -1.0612   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -0.1570    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -0.6993   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    2.4011    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1583   -1.5401    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572   -0.4454   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4537    0.0346    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7051   -0.5078   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8774    0.2228    2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2697    1.2996    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2032   -0.1993    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1993   -2.3445    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4465   -2.8780    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7764   -2.0819    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
650978

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.37
10 -0.66
11 0.43
12 0.5
13 0.66
14 0.64
15 0.78
16 0.29
17 0.28
18 0.28
19 0.66
2 -0.43
24 0.4
27 0.4
3 -0.43
4 -0.57
5 -0.57
6 -0.57
7 -0.82
8 -0.41
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 7 9 12 cation
6 8 9 10 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0009EEE200000001

> <PUBCHEM_MMFF94_ENERGY>
26.8305

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.634

> <PUBCHEM_SHAPE_FINGERPRINT>
11638347 137 18041003960119092699
12236239 1 18411698811659608092
12838862 33 17275101692530772185
13533116 47 18259983804077438768
13668630 136 16225768532133951361
13673619 4 17095519587441272772
13685833 64 17385725802608732664
14123256 10 13190337968091524472
14251764 18 18342178907875625317
14729087 3 15913334572571789921
14767858 380 11097852999292222379
15048467 5 11240000052964613017
15716309 27 18334576854105194065
19784866 240 17603587405187902932
20157964 124 11383838177844549220
20554085 129 16056879113269382783
20735858 18 17775005687020514911
21049683 271 8430310234828887847
21150785 3 8430315727801324337
21267235 1 17603305942526498668
21344244 181 17458064842381832906
22224240 67 16774076271854260319
2297311 6 15140675887123266847
23402539 116 17060054882668394645
23559900 14 17386572499629772932
246663 6 16515406261377888283
28498 318 17894345571245698861
33532 11 17822008709660011370
34797466 226 15719396157602470782
4072396 5 18059862774240888645
465052 167 18260270767684295566
5104073 3 17844806082275843810
5207 217 8862939494034931164
5283384 27 12895065228643779450

> <PUBCHEM_SHAPE_MULTIPOLES>
386.75
23.04
1.55
1.29
5.08
0.22
-0.46
12.73
12.06
-3.2
0.24
1.22
0.29
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.855

> <PUBCHEM_SHAPE_VOLUME>
232.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$