53393836
  -OEChem-04192414463D

 66 70  0     1  0  0  0  0  0999 V2000
    5.1037   -1.6473   -1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    1.9629    0.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0329   -2.0100    0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8119   -0.3845    0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    0.8707   -0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -1.9349   -0.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    1.2491   -1.2910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    0.4071   -0.8326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    2.5069   -1.5228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    2.5118   -1.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869    1.2692    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    2.7939    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    0.6974    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -3.2078    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    3.2401    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    1.1473    2.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527    2.6671    2.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -4.3695   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454   -3.4273    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    0.0404   -1.6900 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3513   -4.5204   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -3.9537    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536   -1.2524   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    1.2714   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    0.7647   -2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    0.8073   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    1.2436   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071    0.8559   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417   -0.4597    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    1.8043   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6190   -0.7858    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6349    0.1425    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4296    1.4480    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4232   -1.7483    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    0.8652    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    3.2915    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    3.1692   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293   -0.3963    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    0.9901    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -3.2554    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    4.3345    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184    2.9153    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5037    0.7023    2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    0.7766    3.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198    2.9506    3.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    3.1047    3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -4.2120   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -5.2853   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -4.1948    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986   -2.5256    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -0.2346   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -5.5650   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -3.9466   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -3.1416    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913   -4.7128    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -1.5512   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.9427   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813    0.1748   -3.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298    1.7341   -2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727    1.2308   -2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -0.2846   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -1.2200    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759    2.8318   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2329    2.1759    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6160   -1.9716    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0372   -2.4132    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 24  2  0  0  0  0
  3 31  1  0  0  0  0
  3 34  1  0  0  0  0
  4 32  1  0  0  0  0
  4 34  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 26  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 30 33  2  0  0  0  0
 30 63  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53393836

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.23
11 0.3
14 0.3
2 -0.57
20 0.36
23 0.57
24 0.57
26 0.32
27 0.46
28 0.05
29 -0.15
3 -0.36
30 -0.15
31 0.08
32 0.08
33 -0.15
34 0.56
4 -0.36
5 -0.66
56 0.37
6 -0.73
62 0.15
63 0.15
64 0.15
7 0.58
8 -0.71
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 8 10 27 cation
5 14 18 19 21 22 rings
5 3 4 31 32 34 rings
5 7 8 9 10 27 rings
6 11 12 13 15 16 17 rings
6 28 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
032EB9AC00000001

> <PUBCHEM_MMFF94_ENERGY>
70.8063

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.979

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18409445856589969370
10316853 100 18334299768691146162
11070050 100 18129928088012149824
11443803 9 17532107162603981644
117089 54 17624428475598601630
1200032 147 16773512291478173992
12342043 65 18269844120627149828
12925494 130 18122339078680375221
13150687 139 17532965833892707214
13533116 47 18338802204534736661
1361 2 18115037401757467783
14068700 686 18334572430178798341
14400156 147 17905899076549530430
15183329 4 16081090402958696777
15347590 135 18201715206099958313
15419008 42 17678996250648624511
15475509 35 18339645546721796382
17909252 39 18266741285875766770
19301679 30 18113340787345568073
1979834 28 18334856134195328529
21133410 38 18129368445263466575
21716022 299 17979379477467302830
22149856 69 18335718143618668353
23081809 10 15574429917267506805
23559900 14 18115587015705774461
3004659 81 17385732417291126037
3178227 256 17847066558682979734
3552219 110 14044637518454449908
437795 51 18272653446462100862
44426701 97 18115022984375623074
5104073 3 18272373023536756129
513532 50 18187364303335693450
5776283 40 18191325942931653652
653340 110 18052530264619343942
86090 222 18334582338530972874

> <PUBCHEM_SHAPE_MULTIPOLES>
646.34
17.83
5.17
2.14
37.78
6.32
0.63
-2.44
6.55
-6.94
1.19
-3.7
-1.13
3.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1383.76

> <PUBCHEM_SHAPE_VOLUME>
356.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$