52947240
  -OEChem-04182419023D

 58 61  0     1  0  0  0  0  0999 V2000
    4.1245   -1.0388    0.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -0.6373   -0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    2.4260    0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -0.0073    1.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150   -1.3476   -0.5312 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4001    1.0936   -0.4552 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3463    0.0534    0.6774 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7440   -1.3412    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -0.2906   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    1.1002   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -2.7373   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -3.3814    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    2.6568    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    3.4805   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -2.2129    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    4.1685    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    4.7101   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    0.3189    2.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -0.3573    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -0.3747    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190   -0.7239    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358    0.2850   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   -2.0557    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416   -0.0381   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133   -2.3789   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -1.3700   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    0.8433   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    0.3438    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -2.0237    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016   -1.7398   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -0.5801   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699   -0.2301   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    1.7499   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    1.4535   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -3.3063   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865   -2.6633   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -3.7591    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145   -4.2107   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    2.3478   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    2.2340    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    3.6619   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.2968   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795   -2.0776    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621   -2.3212    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    4.5631   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    4.4619    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634    5.2669    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    5.3897   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.4798    3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418    0.4167    3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    1.2596    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995    0.6155    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452   -1.0974    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    1.3261   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558   -2.8507    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993    0.7473   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4157   -3.4160   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -1.6216   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  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 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  2  0  0  0  0
 23 55  1  0  0  0  0
 24 26  2  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52947240

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
13 0.27
14 0.27
15 0.28
18 0.3
19 0.57
2 -0.57
20 0.2
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.81
4 -0.66
5 0.28
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 0.27
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
5 1 5 11 12 15 rings
5 3 13 14 16 17 rings
6 21 22 23 24 25 26 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0327E92800000001

> <PUBCHEM_MMFF94_ENERGY>
73.9185

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18261678073337052485
11578080 2 17915732086177013144
11720765 8 18411691102209623173
1200032 147 14275411758602086069
12160290 23 17547326339676304464
12553582 1 18266204784405008266
12730499 353 17903649823349913497
12788726 201 18117568327369635810
13004483 165 18339068294933694922
13009979 54 17988660574869898577
13083527 12 18411134724046002120
13134695 92 18336272309366936997
13583140 156 18120385499562010079
13899415 180 18339346496791567167
13911987 19 17901131881883441500
13955234 65 18124880320249308291
14068700 675 18188768337072494626
14341114 328 7997966873776695839
1454969 45 18411140247632596102
14848178 5 18131631145292471143
14863182 85 16415211090869535638
15775530 1 17536614132741137315
15950262 2 14709476177236827124
17349148 13 17704082797831453543
17492 89 18266456697707707695
17539 30 18121780521765970956
17909252 39 18411701006113817120
1813 80 18201445756909966695
18222031 100 18272376347524834662
18335252 114 18337380558187301541
20626108 58 18272368663580383139
20775438 99 17834371782097265663
21478907 32 18193276295326311880
21703447 108 18266446617451061170
21968339 14 18195235844338910597
22033318 11 17839223729552389833
221357 26 18333726914980490293
23419403 2 17415812757524739184
23522609 53 17627818593455821523
23536364 44 17972024856546411733
23559900 14 18339910615709575699
238 59 17977119164041920617
23929065 36 17975674127254820064
25222932 49 15623672808152722973
255183 313 17694798323967384761
3004659 81 18187083927813061846
376196 1 17465934274323940153
4015057 19 18335700589839558803
4280585 95 18337099077791750355
46194498 28 18262794202857720775
463206 1 18333734602302849115
5281201 14 18336827610748189663
57527295 17 18187942706270065757
59682541 52 18338221787440219463
5969126 39 18266736892641252238
6004065 56 18337102483870023850
613672 6 18335426738050322050
6438754 60 18410580582448103851
7164475 11 18193002526090662198
7399639 24 17252604867796790259
7471813 234 18335704905964653910
9709674 26 18191303986921900163
9981440 41 17473257055881710201

> <PUBCHEM_SHAPE_MULTIPOLES>
513.37
10.61
4.89
1.46
11.64
6.05
-0.58
-12.01
3.3
-3.79
0.62
-0.09
-0.05
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1087.515

> <PUBCHEM_SHAPE_VOLUME>
287.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$