45357800
  -OEChem-04192421253D

 45 46  0     1  0  0  0  0  0999 V2000
    2.4569   -0.9447   -1.7742 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    1.9451   -0.2850 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.9046    2.1720    0.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -0.1854   -2.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -2.3476   -2.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    2.8774    0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -1.8546   -0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860   -2.6071    1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340    1.8382   -0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -0.1172   -1.4861 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -2.0766    0.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    0.1999   -0.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -1.2233    0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    1.0373   -0.4593 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328   -0.8471   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    0.3357    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800    0.2514    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473   -0.9955    2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -2.1189    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -0.6990   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    3.4031    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -0.0057   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    3.4695    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701   -1.3844    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351    0.8070    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320   -0.3953    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -3.5884    1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701    3.0542   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    0.8435   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    1.1421    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274   -1.0855    3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -3.1147    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    1.1286   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    4.2443    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    3.4710   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    4.4058    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    3.3935    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    2.6320    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330   -0.5526    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371   -3.8288    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.2608    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -4.4994    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442    3.4747   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743    2.9067   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    3.7718   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  7 20  2  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
 10 20  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 33  1  0  0  0  0
 13 22  1  0  0  0  0
 13 24  2  0  0  0  0
 14 22  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45357800

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.45
10 -0.79
11 -0.62
12 -0.55
13 -0.62
14 -0.62
15 0.3
16 0.06
17 -0.15
18 -0.15
19 0.16
2 0.49
20 0.87
21 0.28
22 0.74
24 0.39
25 0.39
26 -0.15
27 0.28
28 0.28
29 0.42
3 -0.33
30 0.15
31 0.15
32 0.15
33 0.37
39 0.15
4 -0.65
5 -0.65
6 -0.5
7 -0.57
8 -0.36
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 11 acceptor
1 12 donor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 9 acceptor
6 11 15 16 17 18 19 rings
6 13 14 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
02B41AE800000001

> <PUBCHEM_MMFF94_ENERGY>
56.1718

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.745

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18336261262917059282
11405975 8 18261108565279429713
12107183 9 18116141173897856249
12633257 1 18336254682905251314
13583140 156 18189036737440737063
13965767 371 17489002934876179218
14223995 32 17685484352489777325
14790565 3 17905323284522905568
15238133 3 18191589657522210493
1979834 28 17703789202034592076
20715895 44 18197490723823533945
21033648 29 17346600733791371355
21859007 373 17315057884727874237
23559900 14 18270132192457615439
3117164 225 18261105232279475435
3680242 22 18266462005812233577
460360 51 18336278881110070137
484985 159 16381382151237471738
5104073 3 18334021592544081793
5283268 108 18200595779067220584
6823239 73 18271544056072168078
8509985 295 18410847737877554180

> <PUBCHEM_SHAPE_MULTIPOLES>
517.94
12.22
4.13
1.83
10.31
1.72
0.54
0.05
-3.38
1.57
-1.39
-2.47
-0.79
1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1053.316

> <PUBCHEM_SHAPE_VOLUME>
301.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$