65268258
  -OEChem-05072404243D

 39 40  0     1  0  0  0  0  0999 V2000
    2.5757   -0.1083    1.5807 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -0.8164   -0.5748 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4939   -1.7076    0.9231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -1.2302   -0.6664 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641    0.1947    0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -1.4151    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -2.7180    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    0.6040   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -2.5606    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    1.4402   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952   -1.5210   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    1.6798    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    1.9754   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -1.1126    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173    2.4547    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242    2.7502   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    2.9899    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018   -0.4780   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -0.4212   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -0.7699    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -1.6102    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -3.1394    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -3.4654    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    0.7752    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    0.9795   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -2.1589   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -3.5469    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539   -1.4772   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373   -1.0834   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415   -2.5713   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -1.5748    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    1.3047    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    1.7940   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    2.6477    2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.1657   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    3.5934    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    0.6058   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -0.7844   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -1.0403   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65268258

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 -0.14
11 0.27
12 -0.15
13 -0.15
14 0.46
15 -0.15
16 -0.15
17 -0.15
18 0.34
19 0.18
2 -0.81
3 -0.85
31 0.4
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.51
6 0.27
8 0.41
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 3 donor
3 3 4 14 cation
3 4 5 18 cation
5 1 4 5 14 18 rings
6 10 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03E3EA2200000001

> <PUBCHEM_MMFF94_ENERGY>
33.4071

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18336261249825902935
10730089 88 18055660363959817582
11112241 14 17056942285103414488
11112662 9 15766427586506751857
12553582 1 18407760335202109361
12596599 1 17917711275214133817
128993 33 17474687052347253376
13994607 96 16808177646675663574
14251740 79 18052838952793639990
14251745 187 18121488313613240392
14251751 93 17903087629363938718
17357779 13 18270675480023972038
17492 54 18040995163382407695
20600515 1 18265036085090714064
20691752 17 17025973419674233907
20715895 44 17029628973698250973
20775438 99 17335310102458603335
20905425 154 17617102841975382502
21141583 151 18341613702911386272
21623110 236 18266474272476538560
23402539 116 18341600517362164334
23557571 272 18343580759531423874
238 59 16821075703758652701
2748010 2 17830444334793574923
350125 39 17832991542109693427
44154327 71 18046632209279810441
5312544 6 17331399766700504793
81228 2 18411422799670308250

> <PUBCHEM_SHAPE_MULTIPOLES>
374.94
6.14
3.65
1.55
3.6
1.15
-0.11
-2.81
-2.47
-1.77
0.37
0.68
0.23
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.322

> <PUBCHEM_SHAPE_VOLUME>
221.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$