2204979
  -OEChem-04242402373D

 45 47  0     0  0  0  0  0  0999 V2000
   -2.4086   -2.0028    0.8861 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -3.3163   -0.8694 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    1.0894   -1.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    2.5283   -1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -3.6056   -0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    2.1940   -0.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -1.3992   -0.9485 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -0.7055    1.7806 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -0.6713   -0.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -1.9833    1.3840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    0.3775    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    0.3206   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388   -0.8186    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -0.9063   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    1.5818    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384   -1.1714    2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508    1.4059   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -2.6831   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -2.8694   -1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009    2.1231   -2.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    0.0678    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -1.8907    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    1.4536    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    1.5876   -3.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    2.2580    2.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    3.5638    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431    3.4721    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710    1.4147    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104    1.8803    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    2.4178    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -0.7390   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533   -1.0520    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -0.5184    3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -2.2047    2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -3.6862   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -1.9797   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    2.9860   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056    2.4295   -3.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    2.3520   -4.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    1.2525   -2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    0.7173   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129   -0.4507    2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    1.9544    2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    4.4596    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    4.1874   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 23  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2204979

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.71
11 -0.18
12 -0.09
13 -0.14
14 0.1
15 0.18
16 0.18
17 0.81
18 0.57
19 0.29
2 -0.28
20 0.28
21 0.19
22 0.57
23 0.14
25 -0.15
26 -0.15
27 -0.01
3 -0.43
31 0.37
4 -0.57
42 0.27
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.28
7 -0.49
8 0.3
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 8 9 21 cation
3 9 10 22 cation
5 1 11 12 13 14 rings
5 6 23 25 26 27 rings
5 8 9 10 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0021A53300000001

> <PUBCHEM_MMFF94_ENERGY>
37.9545

> <PUBCHEM_FEATURE_SELFOVERLAP>
53.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18126585619586603632
11640471 11 15912745233553525834
12156800 1 13052470428185685916
12633257 1 18336544898304147955
12655364 131 16837912843854134128
128993 33 18127967722903595464
13402501 40 18121489155342076783
13965767 371 18267304420349251370
14363568 33 18342468036536766162
151778 21 18271816768888385617
19930381 70 18198879505719484989
20600515 1 17829070730979186791
23559900 14 18116177527134279119
238 59 17909506715179011301
35225 105 16913681430515157373
3524813 1 18047758091890986527
392239 28 16036600098774471160
469060 322 16670731181216490452
6287921 2 18047479103773946312
70634741 139 12131426301494560877

> <PUBCHEM_SHAPE_MULTIPOLES>
519.95
6.48
4.82
2.67
5.42
0.51
-1.78
-0.17
5.04
-3.57
-0.36
-0.51
-1.49
1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1091.451

> <PUBCHEM_SHAPE_VOLUME>
296.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$