68252291
  -OEChem-04192420403D

 41 44  0     0  0  0  0  0  0999 V2000
    5.1057   -1.3804   -1.3284 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -0.8536    0.3563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.1521    0.7999 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    2.3497    0.7630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    1.6901    0.4111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -3.5303   -1.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759   -0.3547   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.0071    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    1.9061   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -1.2764   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    1.2579    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    2.5309    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951   -2.2181    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    1.3154    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -2.6012   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419    2.9181   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -3.0837   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    0.0136    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    3.5720   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    3.7626   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -0.0818    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -1.0986    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -1.2893   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -2.3060    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -2.4015   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -0.8991   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114    2.2054    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739    1.2242    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    1.5774    2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -2.5300    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    3.0620   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    2.8345    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -4.1461   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    4.2281   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    4.5674   -2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    0.7739   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -1.0396    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -3.2346   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -4.5111   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -3.1742    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -3.3420   -0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 19  2  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68252291

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.11
11 0.14
12 0.41
13 -0.18
14 0.51
15 0.1
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 0.6
20 -0.15
21 -0.15
22 -0.15
23 0.19
24 -0.15
25 -0.15
26 0.15
27 0.15
3 -0.71
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.87
40 0.15
41 0.15
5 -0.62
6 -0.9
7 -0.2
8 -0.05
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
1 6 cation
1 6 donor
5 2 3 7 8 11 rings
6 18 21 22 23 24 25 rings
6 2 7 10 13 15 17 rings
6 5 9 12 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
19

> <PUBCHEM_CONFORMER_ID>
0411728300000003

> <PUBCHEM_MMFF94_ENERGY>
73.4781

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.855

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17414977339795356256
10498660 4 18334569101536510398
10616163 171 17833830851876005771
11014199 57 18123187067721154446
11513181 2 17773320243011867030
12054548 360 18410012096577172034
12156800 1 17046895824032096491
12403259 327 16988002837706964897
12422481 6 18266760115935747235
12553582 1 18334849511255511859
13122387 1 18338507556397781754
13140716 1 18338784736565238040
13402501 40 18199188373617781950
13533116 47 18059286699516114065
13726171 33 18122918525560852936
14020679 6 17895492370906776387
14114211 80 17984997998210316911
14178342 30 18124862714767437969
14251757 17 17542729483555678191
14251757 5 18267595602548461734
14790565 3 17761778364323123353
15003188 3 17773053976550793487
1813 80 17821723983282300445
19319366 153 17822296717182103474
20600515 1 18129681706838934396
20764821 26 17260189891510046299
21421861 104 17904496443130016779
22907989 373 17898002434786945861
23559900 14 18340200920695623385
238 59 17403140756890918237
3298306 158 17473807443108661277
352729 6 17399782809725153184
4409770 3 17975686200027963566
5283178 26 18059013873896636428
6287921 2 18053380191338570586
70634741 139 17910402693768408646
7097593 13 18267867374993402025

> <PUBCHEM_SHAPE_MULTIPOLES>
482.31
7.54
5.05
1.23
2.36
1.59
0.04
-4.81
0.51
-0.96
-1.99
0.59
0.31
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1072.314

> <PUBCHEM_SHAPE_VOLUME>
257.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$