66774401
  -OEChem-04192423233D

 57 61  0     1  0  0  0  0  0999 V2000
   -7.7742    0.6320    2.0217 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    0.2690    2.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -2.0721    0.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -0.2183   -1.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    1.2980    0.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    4.1650   -0.1842 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1051    1.2516   -1.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.4783   -1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    1.1865   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    3.2485   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    2.6071    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    3.4865    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    0.2193    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    5.0904    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -1.0887    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -1.4269    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633   -1.9910    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736   -2.6672   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -3.0179   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -3.5694   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -3.2313   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    0.1010    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -0.6578   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    1.2506   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -2.5836    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -1.8627    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -4.1278   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    0.1073   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -3.8457   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4089   -0.1129    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581    2.2182   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4185    0.8549    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3436    2.0092    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    3.1283   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    2.2108   -2.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    0.4569   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    0.7708   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    2.5623   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    3.8463   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269    3.0799    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    2.4650    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    2.9036    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    4.2579    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8201    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    4.5666    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    5.6681   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721   -0.7036    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -1.7374    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -4.5430   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850   -3.9333   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966   -2.3534    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -5.0339   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    1.9935   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -4.4892   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4642   -1.0035    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    3.1065   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1348    2.7547    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 28  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 24  1  0  0  0  0
  7 28  1  0  0  0  0
  7 53  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 47  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 30  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66774401

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.18
10 0.27
11 0.3
12 0.27
13 0.54
14 0.27
15 0.09
16 -0.15
17 -0.15
18 0.05
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 0.03
23 -0.01
24 0.12
25 0.09
26 -0.11
27 -0.15
28 0.62
29 -0.15
3 -0.28
30 -0.15
31 -0.15
32 0.18
33 -0.15
4 -0.57
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
52 0.15
53 0.37
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.81
7 -0.55
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 7 donor
5 3 19 25 27 29 rings
5 7 22 23 24 28 rings
6 15 16 17 18 20 21 rings
6 22 24 30 31 32 33 rings
7 5 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
03FAE58100000001

> <PUBCHEM_MMFF94_ENERGY>
98.8016

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.839

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18268131232325488208
10483366 6 18263945293306930702
10951579 204 16823065322201937196
11059048 146 18194965373073498564
11828422 8 17273393175867216968
12422481 6 17894632548186266349
12925494 130 18410008875288461449
12978246 48 18335697273396714960
14790565 3 18411981390733265471
14950920 106 17168972547302047834
15082195 135 18268128998758105375
151778 21 18409165545232286932
15183329 4 10519695667031921215
15297060 5 18271806882438224576
15320467 1 18411133632365472192
16760501 71 18409169905035393147
16992727 255 18117293652086414732
1768 85 18411699864158424899
19304671 126 17489037062433801024
19309040 13 17988358286302323412
20764821 26 18122047960937413808
21458453 9 18042425654423858027
21772524 286 16828669519630350288
21772528 278 14927911784377116996
21987483 16 18114747140149043723
22122407 14 17701826488739412563
24204213 163 18200861883231920074
245318 6 18261121823727766077
3146121 3 18340208618200710171
3388396 114 16828671723120872564
373842 8 18195245512664104701
394071 54 18198908016002175823
4760202 170 18193541278800758029
508180 173 18193858131274677400
5109719 28 18337400353411714497
5252454 2 18116154540042076196
53794403 172 18408889559318518510
5951187 136 18129677399261134228
6176135 31 18339075011814400377
6201320 215 16611102587259004496
653340 110 17690837182977851340

> <PUBCHEM_SHAPE_MULTIPOLES>
648.44
15.5
6.39
1.51
24.3
1.75
-0.21
8.74
-5.94
-8.03
1
-0.03
0.81
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1417.828

> <PUBCHEM_SHAPE_VOLUME>
352.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$