40854449
  -OEChem-05052406053D

 54 58  0     1  0  0  0  0  0999 V2000
    3.3034   -1.3892    1.1419 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    2.9354    0.1757 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -2.7593    1.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -0.6292    2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -1.2725   -0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2610    1.6556    0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5001    0.8263   -0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5526   -1.4721    0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -1.3155   -0.3827 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1078    1.0506   -0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    0.4312   -0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -0.0150   -0.8116 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3597    0.1525   -2.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304   -1.2658   -2.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -1.9027   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -0.1712   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830   -0.4791    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238   -1.1425    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111    0.9014    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    1.3012   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924   -0.4250    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    1.6187    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1206    0.9556    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494    1.0959    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    2.4572    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9026    0.4011    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0808    1.0614   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2615    0.3516   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -0.9397    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2915   -0.9608    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426   -1.6357    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3131   -0.3347   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3901    0.9146   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    0.8275   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.7413   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    0.6488   -2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -1.7738   -2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -1.3006   -3.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -2.9905   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -1.6455   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    1.8858   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269   -2.2178    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.4400    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9419   -1.0026   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    2.6937    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071    3.1890    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0998    2.0895   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204   -1.4586    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -2.6692    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8421   -0.6118   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0521   -0.0765    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2073    1.6285   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958    0.4471   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    0.1907    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  5 16  2  0  0  0  0
  6 23  1  0  0  0  0
  6 33  1  0  0  0  0
  7 28  1  0  0  0  0
  7 32  1  0  0  0  0
  8 30  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 41  1  0  0  0  0
 11 20  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40854449

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.45
10 -0.49
11 -0.57
12 0.42
15 0.36
16 0.57
17 -0.01
18 -0.15
19 -0.15
2 -0.08
20 0.44
21 -0.15
22 -0.15
23 0.08
24 0.17
25 -0.11
26 0.05
27 -0.15
28 0.08
29 -0.15
3 -0.65
30 0.08
31 -0.15
32 0.56
33 0.28
4 -0.65
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
6 -0.36
7 -0.36
8 -0.36
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 2 11 20 24 25 rings
5 7 8 28 30 32 rings
5 9 12 13 14 15 rings
6 17 18 19 21 22 23 rings
6 26 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
026F63B100000001

> <PUBCHEM_MMFF94_ENERGY>
80.1035

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272651255343263543
10165383 225 17203609307382558028
106641 1 18334856134548847236
10939801 23 18410008849155245443
11315181 36 18412827980859444129
11408170 108 15357965717380119544
12522641 126 18116716424654405237
12596602 18 18260825947762459712
13811026 1 18411138017964385655
13914758 101 15864066551484336573
14068700 686 18057891242887453573
14150022 121 17489594416424592505
14394314 77 18334576798983217777
1454969 45 18343015601611384445
14856354 85 15554441921092361645
15183329 4 12179846074101514701
15347591 1 18119805820431168368
15392192 104 14764628621568990941
15721738 202 17989486316386649968
15728490 51 18335982047029485254
15840311 113 18260551143650766188
18365409 1 17968663842806308794
19302320 297 18196637697024027064
19315092 285 17169810203780524416
19611394 137 18339648948330458058
19841028 212 17385997317752061443
20737093 133 17688873455327811788
21223535 225 14056989478967192959
21781055 127 12035712212088494957
22224240 67 17385441034346784360
24771293 8 18272658930919715993
249057 3 14851608799602297913
3004659 81 18113909243220190407
3178227 256 17060331929918594306
3383291 50 18411144658807408043
3418910 222 18272661133763815617
4149490 64 16805900605592556217
4325135 7 18343864428635341156
4461854 278 17988930010869201567
4625314 4 18343582949326473628
5104073 3 17915751881480410385
563151 40 15625933266045770204
59682541 35 18273213127244030345
6081469 158 11746925487849112184
6126387 218 15936403446754880445
6523845 18 15697997431557655144
9663363 56 13695585564857960188

> <PUBCHEM_SHAPE_MULTIPOLES>
636.66
28.75
2.3
1.47
19.14
0.53
0.64
1.03
-3.45
-0.21
-0.23
-2.09
-0.75
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1373.401

> <PUBCHEM_SHAPE_VOLUME>
354.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$