24841765
  -OEChem-04232412503D

 33 33  0     0  0  0  0  0  0999 V2000
    1.7079   -1.6948    1.9415 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8077    0.0084   -1.1003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001   -0.7237    2.3298 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -0.1639    0.5400 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -0.1694    0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    1.3449    0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.0383   -0.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    0.7573    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    0.5416    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -0.5409    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270    1.4583   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    1.6479   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -2.3762   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522   -0.7066    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    1.2926   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    0.2101   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511    3.1074   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -2.9548   -2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    1.7742    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    0.6465    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    2.3062   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531    1.4473    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950    1.0186   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -2.9662    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -2.3936   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487   -1.5500    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432    2.0148   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870    3.3759   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316    3.3210   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877    3.7488    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072   -3.9890   -2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -2.3636   -2.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055   -2.9289   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24841765

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
171
105
91
165
152
7
14
173
71
75
30
137
27
128
15
103
2
59
135
129
68
163
164
29
149
110
78
61
3
155
147
87
35
113
151
86
106
134
73
175
132
146
11
153
178
76
167
84
32
83
154
94
177
150
157
143
176
123
85
25
4
67
104
111
36
116
18
114
23
118
170
66
115
44
108
131
90
63
96
180
97
179
72
169
34
120
79
145
19
38
52
6
117
40
160
5
142
70
95
16
121
144
122
125
12
159
60
88
31
168
22
8
124
102
17
77
98
24
82
133
39
172
130
43
141
20
28
139
56
92
9
55
138
54
80
62
99
57
162
13
10
37
136
49
48
50
58
109
89
112
174
51
42
100
21
81
181
41
119
46
45
65
126
140
161
107
26
47
93
69
166
156
148
158
101
64
33
127
74

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 -0.15
12 0.28
13 0.28
14 -0.15
15 -0.15
16 0.18
2 -0.18
21 0.15
26 0.15
27 0.15
3 -0.68
4 1.49
5 -0.55
6 -0.55
7 -0.55
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 9 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
017B0E2500000001

> <PUBCHEM_MMFF94_ENERGY>
21.3819

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18411990182082550832
11578080 2 18058151977103686465
11796584 16 17775011146536313606
12173636 292 17821734952823570235
12346177 29 17846774131022770615
12500047 106 18272927194059526829
12788726 201 18338503232178318883
12932764 1 18342178911706518777
14251751 93 18412550924259511535
15842332 3 18115565089982293043
16752209 62 18058149756927113431
167882 2 17981608161313481839
18186145 218 16443065002256995776
20600515 1 17488441036440842008
20602899 9 17703788098961122583
20645476 183 18409727327355270461
20871999 31 18342172293098585831
21524375 3 18191014604984159505
21709351 56 18187087273776747412
23402539 116 18113905970502537868
23402655 69 18260552195385048684
23503958 8 17203057377656341646
23557571 272 17844508071712084137
23559900 14 17775000185716230104
23598288 3 18408605855628379419
23598291 2 18189036651515023379
25 1 17530687597996099376
5104073 3 17458630012553991888
53748568 43 18407757040735405162
543358 83 17968941855991054888
58051976 100 18410291432507221005
59027123 10 18337394941019919236
59755656 520 17346330250205482011
603831 33 18263914596025847235
633830 44 17894639158119907062
7615 1 18043223856214148075

> <PUBCHEM_SHAPE_MULTIPOLES>
364.26
10.28
2.77
1.82
6.59
0.12
0.29
2.65
-3.74
-4.56
-1.34
-1.19
-1.54
-1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.404

> <PUBCHEM_SHAPE_VOLUME>
230.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$