621
  -OEChem-04252403453D

 36 38  0     1  0  0  0  0  0999 V2000
   -5.0431    1.2324    0.4239 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -0.1279    0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -3.0198    0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124    0.7687   -0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110    0.5047    1.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962    0.3891   -0.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726    2.7154    0.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -0.0633   -0.2464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    1.5929   -1.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -1.1063    1.1349 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    0.0551    0.9381 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    1.9743   -0.4606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -2.2461   -0.9354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2357   -0.9158    0.0386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9347   -0.8051   -0.8173 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0491   -2.0654   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -0.6182   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -0.1840    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    1.0196   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.8509   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    0.9537    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963   -0.9050    1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -2.7458   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.2878    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -0.3106   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -2.9524   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -1.7759   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -1.0113    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655   -1.1342   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -3.9057    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    1.3414   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -1.6069    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    2.6461   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    2.0280   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8716    0.6916    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0555    0.5630   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
621

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 -0.57
11 -0.62
12 -0.9
13 0.28
14 0.54
15 0.28
17 0.28
18 0.11
19 0.04
2 -0.56
20 0.23
21 0.41
22 0.47
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.4
34 0.4
35 0.5
36 0.5
4 -0.55
5 -0.77
6 -0.77
7 -0.7
8 0.05
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 12 cation
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 10 11 22 cation
3 8 10 18 cation
3 8 9 19 cation
4 1 5 6 7 anion
5 2 13 14 15 16 rings
5 8 9 18 19 20 rings
6 10 11 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0000026D00000012

> <PUBCHEM_MMFF94_ENERGY>
13.1357

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.762

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 13118584973139640665
10354089 29 18113058242114820684
10688039 33 17022897917673120485
10692045 39 18200030616889618130
11089746 13 18130776898072261304
11646440 116 17418099836494939425
12107183 9 18264198128555923098
12236239 1 18335978752778967814
12403259 118 18334298652394989161
12422481 6 18189612735583872565
12596602 18 17894632556533952441
12788726 201 17775291521273617400
12892183 10 17313100809231588295
13583140 156 17313099766002999671
13785724 45 17761489188797008034
14251764 30 14707483651539396362
14294032 229 17989210374219151543
14341114 176 17603589608010389825
15238133 3 18201711865168893176
18222031 100 12685100310591763339
18785283 64 15647911464577595572
193927 3 12468649304844213929
19784866 9 18410572847143568499
20281389 69 18341890796631526321
21065198 48 18261948660882936398
212916 134 18059842965735856586
21421861 104 17968645018301481074
22950370 63 8646481934436241837
23402539 116 17917702522128904509
235170 7 14692570984059435473
23559900 14 17704081702962329276
23598288 3 18124602143364921607
23622692 88 18187363220661049494
2767999 5 18060134323885898681
2871803 45 10879992466998679030
2916195 48 17704063002216039857
312425 54 16298391228073286457
314173 85 13118001102484954975
38570 142 17461189744443015284
495365 180 17060059212011331494
5104073 3 18115294718017775640
59682541 52 15625947465197321373
7226269 152 17917993871140704256
7970288 3 10809351057092137705
9981440 41 18410299069566047035

> <PUBCHEM_SHAPE_MULTIPOLES>
396.48
13.23
2.38
1.18
6.31
0.61
0.26
-8.71
3.79
1.58
-0.3
-0.16
0.05
-1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.768

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$