24433
  -OEChem-10261505303D

 29 29  0     0  0  0  0  0  0999 V2000
    1.0295   -0.0308   -0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.9503   -0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632    2.0854    0.5165 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747   -0.4712    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    0.1104    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117    0.5681   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384   -0.9187    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    0.0344   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    0.7755   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568    0.6964    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -1.3243   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -0.0275    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -2.0482   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -1.3999    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -1.3283   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -0.8632    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    0.9755    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.4656   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    1.4145    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.9309   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -1.2683    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909   -1.7855   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383   -0.4812    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -1.8542   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572    0.4650    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -3.1160   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752   -1.9634    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    2.6327    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    2.5367    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24433

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.9
6 0.28
8 0.09
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
1 7 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00005F7100000001

> <PUBCHEM_MMFF94_ENERGY>
40.1998

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17846498140756200840
11046707 91 18334573551322757678
11128504 68 17531259365965947822
12251169 10 18342177769376995428
13167823 11 18335417950958223034
13214271 11 18272647926706627484
13288520 33 18408323276824033030
13675066 3 17632293467682318462
13690532 89 18336546122638858623
13862211 1 18341332309966952327
16945 1 18341067280298023191
17804303 29 18271811254060517745
17834072 33 18335143133238674548
17834074 16 18343304730441732974
1813 80 17530975648541568110
18186145 218 15430036599630044436
19422 9 18334018323778654436
200 152 16226044483777470220
20281475 54 18407758136574278412
20828058 44 18342175557806435106
21267235 1 18336273417463341298
21339142 126 18113614543443245292
22485316 2 18335135389069579410
2297311 6 18201168689265884476
23402539 116 18201712960322100613
23463225 33 18408606967523924566
23559900 14 18270390706707875472
2748010 2 17979375074877572269
42 15 18412265043099756346
4214541 1 18412262809769581472
5104073 3 18341900752333713264
559249 180 18260822644953837698
573450 72 18408598141777445138
77779 3 18412826889504993520

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
9.79
1.83
0.7
15.74
0.17
0
-3.41
1.81
-1.65
-0.08
-0.04
0.03
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.931

> <PUBCHEM_SHAPE_VOLUME>
158

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
