4579047
  -OEChem-05072422463D

 42 44  0     0  0  0  0  0  0999 V2000
    2.9994    4.0310   -1.3875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -0.6458   -1.1895 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622   -1.4858    0.2286 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    1.0858   -1.1530 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -0.4229   -2.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528   -1.2946   -0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479   -1.9651    1.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571   -1.6271   -0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    0.8374   -0.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -2.1055   -0.8296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968    1.5505   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017    0.7979    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    2.9836    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    2.2206    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    3.0205    1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -1.5396   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -1.4647   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -2.3024    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -2.1722   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -3.0098    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -2.9448    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059    0.2915    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    1.1064    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    2.4620    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    2.5931   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    1.5778   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314    1.0491    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    0.2623    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699    0.2899    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    3.5281   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    3.4990    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130    2.1961    2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682    2.7241    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    2.6048    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    4.0580    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -0.8633   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -2.3662    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582   -3.6198    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -3.5462    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -1.7596   -1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    0.7763    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    3.2945    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4579047

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
133
68
138
81
111
77
148
105
166
21
140
169
23
52
84
34
144
102
176
135
110
198
151
194
129
118
75
86
180
64
113
177
72
173
83
101
76
8
108
27
174
17
172
103
156
137
152
165
191
142
14
167
127
175
65
7
112
189
190
92
120
115
130
87
31
157
82
126
26
201
74
55
43
25
50
54
95
171
104
71
184
200
125
122
114
28
22
199
6
116
70
170
94
18
150
163
73
168
89
132
154
16
48
143
106
188
41
193
164
46
79
85
12
197
58
59
44
187
185
109
3
195
96
131
19
60
67
98
97
196
179
183
93
145
40
37
33
117
2
149
160
62
141
153
128
61
5
51
69
192
119
88
78
181
63
91
155
11
134
162
107
13
146
99
186
139
90
56
161
35
182
159
45
66
100
32
123
42
29
20
38
10
24
47
4
30
39
15
121
9
49
36
124
53
147
57
136
158
178

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.12
10 -0.76
11 0.36
12 0.36
16 -0.01
17 -0.15
18 -0.15
19 0.2
2 1.45
20 -0.15
21 -0.15
22 -0.02
23 -0.15
24 -0.15
25 0.16
3 1.5
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.08
40 0.42
41 0.15
42 0.15
5 -0.65
6 -0.65
7 -0.65
8 -0.65
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 4 22 23 24 25 rings
6 16 17 18 19 20 21 rings
6 9 11 12 13 14 15 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>
1

> <PUBCHEM_CONFORMER_ID>
0045DEE700000001

> <PUBCHEM_MMFF94_ENERGY>
34.735

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.633

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17978229688224235076
11135609 187 18121773105032970157
11221954 11 18342184374883845790
12156800 1 16174057533448040745
12422481 6 17548673216099335378
12539773 59 17989488507025542433
12633257 1 18263641771192353282
12788726 201 18129389370190872201
128993 33 18339651134621999888
13122387 1 17402333668074969528
13965767 371 16977568128408630587
14123250 116 18339087097825665865
14466204 15 18337100156446337346
14787075 74 18120644988859686359
15475509 84 16387058847644411091
192875 21 18267559382566832958
19930381 70 17695894910700870939
20510252 161 17756709998149766362
21864079 5 18341339932683978970
22749437 52 18337657719935353364
23227448 37 18199469862122595735
23536364 44 17840067145107677836
23558518 356 18411698785599491601
23559900 14 18261102011128441126
338550 245 18340492162228161313
35225 105 17128217997772758169
392239 28 18336847316121844267
474 4 18337952290393995531
5048184 11 18340778078037720513
6287921 2 18342183236738455549
7832392 63 17912922777505676767

> <PUBCHEM_SHAPE_MULTIPOLES>
494.47
7.5
4.93
1.68
1.28
1.71
-0.25
2.54
-0.68
1.26
0.97
-0.73
0.27
-1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
998.108

> <PUBCHEM_SHAPE_VOLUME>
288.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$