66761441
  -OEChem-05102418083D

 43 45  0     0  0  0  0  0  0999 V2000
    5.0100    3.7433    0.9653 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -3.1717   -1.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141   -1.6323    1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -1.0591   -0.7526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -1.8394    0.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.1773   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    0.0787   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -1.3054   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -2.0040   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -1.3253   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    1.3566   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709    1.1643    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -1.5952    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -2.1741    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -0.9408    1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.4590    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075    2.3639    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   -0.1432    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148    0.8820    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556   -0.4289    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447    1.3356   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    1.6213   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286    0.3104   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710    2.1268   -1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -1.3058   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184   -1.8051    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -0.4780   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -2.2159   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    1.4408   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483    1.0782    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -2.7333    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -2.8380    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -1.2503    2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   -0.2920    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -1.7866   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017    3.3962    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    1.1169    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213   -1.2264    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211    2.4167   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8843    0.0769   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    3.1526   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1111    2.1932   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0520    1.6585   -2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  2  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66761441

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.36
11 -0.15
12 -0.15
13 0.57
14 0.3
15 0.14
16 -0.15
17 0.18
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.14
22 -0.15
23 -0.15
24 0.14
29 0.15
3 -0.57
30 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.48
40 0.15
5 -0.73
6 0.12
7 -0.14
8 0.2
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 donor
5 4 6 7 8 9 rings
6 18 19 20 21 22 23 rings
6 6 7 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03FAB2E100000001

> <PUBCHEM_MMFF94_ENERGY>
55.8713

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.535

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 16820799721812647314
11089746 13 18261387819457978523
12403259 415 18261119552053686089
12422481 6 18043239335952191412
12596602 18 13190926185569819421
12769317 202 18273214231298473976
13402501 40 18335136497002953965
13583140 156 18338251413217914867
14223995 32 17751908143277557741
14251757 17 18409174276784651641
14251764 38 18341336604222033593
14347329 18 17241627034356334751
14739800 52 17968082102243412193
15003188 100 18408318878898874141
15238133 3 16443069369869457677
16989378 47 16270547156882623886
20157964 124 18343867723054527327
21033648 144 18341619251951168903
21033648 29 18040156210615319253
212916 134 17095244718071606779
21315764 268 18334011705038846373
21388113 180 18337389443235277552
21475661 188 18260828223921085380
21859007 373 17895744093800936764
21968339 14 18202271498990797864
22289505 5 18410299069159760878
22393880 68 18187645752779982911
23227448 37 18338799026306663727
23559900 14 18341056211513927258
2838139 119 18409158901265916309
328310 1195 18412544280150573109
3388396 114 17846784030722902968
341906 21 17530688714497724387
3459 39 16878214282612529605
351380 180 18409171000125517947
4371632 12 16412365692395185673
437795 96 18122333838177183577
495365 180 18131067164947143458
508706 21 17822010913405190077

> <PUBCHEM_SHAPE_MULTIPOLES>
474.08
14.44
3.55
1.38
11.06
0.97
-0.07
9.81
2.04
-4.21
0.05
1.2
-0.19
4.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.561

> <PUBCHEM_SHAPE_VOLUME>
266.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$