24726781
  -OEChem-05032422443D

 26 26  0     0  0  0  0  0  0999 V2000
   -5.4170    0.5202   -0.5635 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    2.3302   -0.3136 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2385    0.3582    0.6068 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -0.1703   -1.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448   -1.1310    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -1.4754    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027    0.2976    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.6203   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -0.3397   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863    0.6351    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    0.9607   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -1.4244   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    1.1763    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -1.2088    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    0.0915    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -1.2704   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -1.8418    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -2.5218    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328   -1.3602    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    1.0232    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    0.4254    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895   -0.0453    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159    1.6572    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -2.4437   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    2.1899    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -2.0636    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24726781

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
10 0.29
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 0.18
2 -0.18
24 0.15
25 0.15
26 0.15
3 -0.18
4 -0.57
6 0.06
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
01794CFD00000001

> <PUBCHEM_MMFF94_ENERGY>
28.4127

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17632853144543859784
11471102 20 18411136922399474614
12236239 1 17703785916527035479
12251169 10 18408609183832472747
124424 183 18259706705265837729
12507557 5 18411141359659841369
12507560 18 18113054939147872657
13675066 3 17749399156742991451
13922767 16 18408606959313557593
14350574 20 9655574123426049867
15048467 5 17775001315229247568
15375462 189 17676480649263587778
15375462 478 18130792256643086273
15527383 91 18186519929707849956
16945 1 18339628028267510214
17844478 74 17748821917100852748
192875 21 18273500061667870025
19784866 170 18411142433185296306
200 152 18059848494044367511
23402539 116 18201433671557557341
23402655 69 18131067104817581605
2748010 2 18196922281012454022
3323516 105 9223227425696322619
351380 180 18410011018804430025
5104073 3 18336266863369193522
53428517 58 12031788063182484803
69474 34 18335697269154729012

> <PUBCHEM_SHAPE_MULTIPOLES>
308.43
9.9
1.73
0.98
4.95
0.44
0.11
1.57
-2.19
-0.33
0.06
0.62
0.03
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.428

> <PUBCHEM_SHAPE_VOLUME>
188.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$