146152645
  -OEChem-07222402333D

 42 44  0     0  0  0  0  0  0999 V2000
    3.8138    1.4164   -0.6419 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    1.0884   -1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    2.7885   -0.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -2.6301   -0.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.7020    0.9483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -0.6306   -0.9390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -0.4834    1.9914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    0.1809    1.4650 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -0.5868   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    0.4167   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -1.5227    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    0.1740    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -0.7594    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    0.8896    1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -1.4081   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -1.1838   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -0.3556    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.5417   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520    0.5843   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791    0.0608    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2668    1.0127   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0768    1.7880   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443    1.1159   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -0.1020   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -2.0179   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -2.3313    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -0.5118    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    0.9278    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -1.1260    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642   -0.9010    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    1.9582    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    0.4821    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    0.3762   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -0.4400   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834   -2.0794   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -2.3059    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   -2.0071   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494    0.7696   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.5643    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4833   -0.1260    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940   -0.9006   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7953    2.4759   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  3  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152645

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.33
10 0.11
13 0.36
14 0.36
15 0.57
16 0.3
17 0.23
18 0.09
19 0.09
2 -0.65
20 0.2
21 -0.2
22 -0.18
3 -0.65
33 0.37
4 -0.57
42 0.18
5 -0.85
6 -0.73
7 -0.21
8 -0.21
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
8 1 5 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61CC500000001

> <PUBCHEM_MMFF94_ENERGY>
43.3806

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.464

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917720092934928241
10498660 4 17917432072391128417
10670039 82 17774739583779820696
11128504 68 15626221321418642629
11370993 144 17385441037824275498
11552529 35 17387419153758637090
12011746 2 17917997174149759441
12403259 327 17022624190990828235
12596602 18 17240206538828084097
12633257 1 17095511907596473568
12778500 126 17313380076432039768
13533116 47 17095798803033142259
13583140 156 18187938338124776443
13675066 3 13767923529454099759
13878862 14 18263904597695521261
14251764 38 18192994825273076149
14528608 73 17489864926196138825
14931854 50 17060345136331671504
15238133 3 18409160026410386352
15342168 16 18410012181986115767
15342816 4 8646501746962226818
1813 80 11025793189204631223
18186145 218 17060066990181188834
20157964 124 18339359665836568887
20715895 44 18338231545410853333
20767249 442 18060419131308714419
20775438 99 13827835931010713773
21033648 29 17241052118729995912
21344244 181 14189578559362973445
21503847 285 18187086170001586044
21864079 5 18267026244224071452
221357 26 16056605347753271545
22950370 63 9727630618738379039
23559900 14 17386585573779247471
2838139 119 18335974282462175381
2871803 45 17275106119739812129
351380 3 11818994076021791721
4028521 119 17489591194507457683
474 4 18412830195944405426
57724786 102 17894631482507239820
633830 44 17968093157410415546
8272917 22 18186800253712563722

> <PUBCHEM_SHAPE_MULTIPOLES>
419.07
13.45
2.03
1.52
20.68
0.15
-0.39
8.12
1.5
-1
0.66
-0.61
0.1
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.992

> <PUBCHEM_SHAPE_VOLUME>
243.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
