53622227
  -OEChem-04262410163D

 39 40  0     0  0  0  0  0  0999 V2000
   -6.3739    1.7071   -1.4433 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -1.0144   -1.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -0.6978    0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239   -2.0871    0.2157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9864    1.4058   -0.7479 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -0.7378    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -2.0143   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    0.5015    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104   -1.7856    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -1.5735   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585   -0.5209    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    0.5596    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832    0.0117   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331    0.1300    1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -0.2363    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5826    1.1952   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6324    1.3136    1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574    1.8462    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612   -0.1583    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045    1.4545   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    0.7008   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    0.1337   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853   -0.7006    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -2.8973    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -2.0726   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -0.7184   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    0.5458    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    1.3971    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694   -2.4240   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -2.3673    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -2.5238    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883   -0.4842   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919   -0.2739    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831   -0.9028    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    1.8209    2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0018    2.7678    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -0.7657    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734    2.1396   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3177    0.7779   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53622227

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.19
10 0.57
11 -0.14
12 0.17
13 -0.15
14 -0.15
15 -0.15
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.16
21 -0.15
26 0.36
3 -0.9
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
5 -0.62
6 0.27
7 0.3
8 0.41
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 acceptor
6 11 13 14 16 17 18 rings
6 5 12 15 19 20 21 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>
2

> <PUBCHEM_CONFORMER_ID>
033235D300000001

> <PUBCHEM_MMFF94_ENERGY>
36.0403

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967538969522178315
105312 117 17346884459399484831
10670039 82 17846217730778652409
11089746 13 17632571665308871258
12596602 18 17312824896127062104
13167372 99 18335138705111444496
13668630 136 12247684876726464580
14251752 14 18344146995140159858
14257110 125 18413389830736760859
14931854 50 17632009754975438745
15183329 4 16917352515483904574
15348495 7 16081378496010466816
15716309 27 8070031068857422418
17780758 139 13117997791207575311
20281389 69 18410011069879599840
20621476 66 18409451414466781120
21054139 6 10735882759739131124
21150785 3 13973958822854712954
21315759 148 14562801132854636122
2303208 19 14634859835083966354
23081809 10 18261667177717243786
23198884 109 16630525128885156445
23559900 14 13973676265589097962
2767999 5 18342736308182732632
2838139 119 17917989464704491033
312425 54 15285639880474008105
4015057 19 13110956578483216202
4938544 92 13551458234419260575
5104073 3 17604985004973745946
59682541 52 16845017805940160982
6299153 45 18339643318224815218
6328613 192 18338519741895435120
6608658 132 17703503303801106233
7062679 6 18412548712514605024
9953998 17 13984659261014825045

> <PUBCHEM_SHAPE_MULTIPOLES>
404.08
21.4
2.03
1.29
20.41
0.36
0.01
-12.51
1.49
-2.17
0.18
-1.09
-0.37
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
840.62

> <PUBCHEM_SHAPE_VOLUME>
229.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$