54635593
  -OEChem-04162416033D

 72 74  0     1  0  0  0  0  0999 V2000
   -8.0474   -2.4971    1.4969 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -3.6210    0.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    1.2436   -0.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597    2.7551    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.9419    1.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364   -0.4033    0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889    0.6860    0.8359 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -1.7878   -0.4818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.5823   -0.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233    1.1453   -0.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446   -1.3086   -0.6480 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6855   -2.7101   -0.5742 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8417   -0.7915    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    1.2715    1.2393 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3018   -2.7251    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828   -1.3215   -1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    2.1154    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953    1.5249    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.0615    2.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202    0.8612    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -0.8821    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -1.8907   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    0.2869   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    1.3321   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -4.9623   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2833    1.9095    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    0.3734   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    2.4399   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844    1.4907   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    2.5179   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213    0.6604   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466    0.5340   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8438   -0.7045    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0554    1.1694   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0498   -1.3075    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2613    0.5662   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2587   -0.6721    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -0.6174   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -3.0640   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -1.1525    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -1.1905    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    0.4258    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -3.7158    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -2.5387    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -1.8094   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652   -0.3024   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616   -1.8585   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    2.7999    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    2.7298   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    3.0148    2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    1.4820    3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149    2.2880    2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    0.2429    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696    0.2368   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   -2.9475   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -1.3980   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -1.4281   -2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -5.5988    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146   -5.0914   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -5.2973    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    2.5572   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2464    1.4322   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4139    2.5434    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -0.4556    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    3.2441   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    3.3887   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    2.4243   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079    2.0461   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   -1.2597    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0716    2.1344   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2026    1.0607   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1974   -1.1419    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  2  0  0  0  0
  6 31  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  1  0  0  0  0
  9 67  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 68  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 26  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 29  2  0  0  0  0
 27 64  1  0  0  0  0
 28 30  2  0  0  0  0
 28 65  1  0  0  0  0
 29 30  1  0  0  0  0
 30 66  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 69  1  0  0  0  0
 34 36  2  0  0  0  0
 34 70  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54635593

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
87
137
101
168
178
54
73
38
67
182
125
146
142
121
26
200
77
153
94
60
45
118
55
76
64
173
31
50
158
30
100
99
191
33
185
180
39
190
119
105
112
27
116
71
196
131
90
56
103
181
59
28
159
193
20
78
83
29
145
32
199
104
86
117
169
143
17
89
139
75
106
122
184
44
115
35
65
98
81
172
110
154
176
129
61
148
156
88
66
69
12
74
149
135
136
111
37
177
144
147
198
165
82
141
70
113
107
47
15
164
51
102
157
68
170
171
40
152
132
13
48
96
166
84
167
133
161
123
24
163
194
93
21
175
2
114
151
85
140
150
124
72
134
128
126
16
3
49
42
127
43
130
197
19
57
52
187
62
183
162
174
91
97
179
120
108
23
138
22
80
14
195
46
53
160
155
8
63
10
34
92
7
36
95
41
188
5
192
109
18
9
58
189
79
186
6
25
4
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
10 -0.55
12 0.28
13 0.3
14 0.3
15 0.3
17 0.28
18 0.57
2 -0.56
20 0.06
21 0.54
22 0.3
23 0.09
24 0.08
25 0.28
27 -0.15
28 -0.15
29 0.12
3 -0.36
30 -0.15
31 0.69
32 0.12
33 -0.15
34 -0.15
35 0.19
36 -0.15
37 -0.15
4 -0.57
5 -0.57
6 -0.57
64 0.15
65 0.15
66 0.15
67 0.37
68 0.37
69 0.15
7 -0.66
70 0.15
71 0.15
72 0.15
8 -0.66
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
6 23 24 27 28 29 30 rings
6 32 33 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0341AC4900000001

> <PUBCHEM_MMFF94_ENERGY>
130.6025

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.797

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18193835942693326733
10165383 225 18341891927247109640
10316853 100 18333453140110345563
10391435 84 18259983782813404235
10580692 12 18334575725558060501
11607047 403 17603860084072066226
12013929 94 18263085564395920641
12522641 24 17917706915906984753
12717326 120 17024043738350068339
13533116 47 18130500860049348384
13540713 4 18117826712423367677
13617811 41 18260556623797564252
13782708 43 18191308169687101379
13811026 1 18335422361119106280
14114211 68 18411428315510486172
15183329 4 10087649208515832269
15721738 202 18059856121573774691
15890870 6 18410578431714337692
16067689 302 18341334393010247542
18608769 82 18408600383555168564
19301679 30 18338232665706636820
19315958 150 18411984667798216859
21130935 74 18411140191486804427
22149856 69 18337964398112869241
24771750 20 17751936949417731188
249057 25 12973885854010402463
3178227 256 18342453781171747160
4093350 32 17489872626497585654
437795 51 18272088296694204458
44426699 60 18187372022125199110
484989 97 18191870024719482502
5104073 3 18200601294322330113
6441014 3 17256806694158780291
9831232 110 18260267413240965229

> <PUBCHEM_SHAPE_MULTIPOLES>
704.9
25.96
3.88
1.43
55.99
4.04
0.21
0.39
6.63
-7.24
-0.2
-0.82
-0.3
3.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1471.563

> <PUBCHEM_SHAPE_VOLUME>
399.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$