57300325
  -OEChem-04262405313D

 36 37  0     0  0  0  0  0  0999 V2000
    7.4543   -0.4052    0.5681 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1714    0.4880   -0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    0.2871    0.2872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    0.3622   -1.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1815   -1.7780    0.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    0.7098   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    0.6022    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    0.0317   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    0.3975    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599   -0.6446    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -0.0844   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909    0.7497    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    0.6439    1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496    0.2658   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    1.0505   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -1.3274   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5662   -0.5546   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    0.9423   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -1.4357    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -0.3008    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    1.1243   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533    1.4326    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -0.8962   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.8377   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361   -1.0592    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867   -1.3576   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    0.4008    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    0.9400    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.7549    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    0.0746   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    2.0251   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878   -2.2190   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627    1.8256   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -2.4031    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595   -2.6273    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1896   -1.8681    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  2  0  0  0  0
  4 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57300325

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
152
45
86
139
62
126
84
132
83
112
74
98
137
46
97
40
150
108
128
140
100
151
23
149
9
50
156
136
116
2
94
145
131
69
153
148
110
158
119
29
72
66
54
7
68
76
157
122
107
58
78
6
129
113
102
142
79
41
147
80
160
53
32
5
20
11
35
143
61
42
93
59
31
30
118
121
64
71
16
115
13
44
101
109
63
90
123
77
111
91
135
51
159
114
8
141
105
21
47
134
24
127
104
144
39
92
67
52
96
27
3
14
70
15
82
146
117
4
154
55
18
26
49
12
133
34
130
88
95
33
125
75
56
17
138
124
89
155
19
22
60
28
48
10
57
43
65
73
38
103
37
81
85
36
87
25
120
106
99

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 0.06
11 -0.14
12 -0.15
13 -0.15
14 0.16
15 -0.15
16 -0.15
17 0.57
18 -0.15
19 -0.15
2 -0.57
20 0.19
27 0.4
28 0.15
29 0.15
3 -0.87
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.37
4 -0.62
5 -0.8
6 0.14
7 0.17
8 0.51
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
8

> <PUBCHEM_CONFORMER_ID>
036A556500000001

> <PUBCHEM_MMFF94_ENERGY>
53.8049

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 18201433701727765178
12091667 2 17312823767420977237
12236239 1 18202284667455381800
12596602 18 18131072589084812498
12730499 353 13614246966915024356
12916748 109 16702307832453095724
13073987 5 16916795020086026330
13288520 33 18408323290130856589
13533116 47 18273214158432151266
13540713 4 15070335842049482309
13668630 136 18410014308380276174
13885169 127 18335700503976986693
1420 363 16773800290008858700
14251764 18 11527946751137681417
14251764 46 17561083605098090236
15183329 4 13334733531379398759
15537594 2 16415476034770045525
15716309 27 18273495676257983511
17492 89 17843129095674868942
17834072 8 14562532881406872908
18006028 8 17346878953705059121
18335252 114 10809337880110984435
19489759 90 16877662344475525261
200 152 18335421248807148008
20281389 69 8214142945640405671
20645477 70 18188208694307123310
21267235 1 17346606261852007436
21304253 13 13398628364115121091
2215653 11 16225768497721510842
22224240 67 14692851398205182477
23035841 295 18186802491864947099
23402539 116 17167860855115079005
23536379 177 18334858294906958021
23559900 14 17822576139517659465
23845131 108 13969513338372310603
2838139 119 10953735625869946683
28498 318 12179835092571707032
29717793 49 17022907847879601102
3545911 37 15267344007578372820
4325135 7 18412826888888029526
4340502 62 18343022185759761550
4463277 17 16487258768344902113
5104073 3 15983994617783584470
5283156 175 18409731747008551865
5758199 1 13830137196015033327
59682541 35 16702014313982236690
59755656 215 15502371206078496474

> <PUBCHEM_SHAPE_MULTIPOLES>
383.5
20.36
1.21
0.98
7.31
0.35
0.09
6.02
0.79
0
0.09
0.13
-0.16
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.352

> <PUBCHEM_SHAPE_VOLUME>
215.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$