46937961
  -OEChem-12242200143D

 25 24  0     1  0  0  0  0  0999 V2000
   -2.5863    2.1687   -0.6708 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498   -1.6701   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    0.2282    1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -1.4848   -1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602   -1.3353    0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601    0.0209   -0.1980 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    1.6783   -0.9142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -0.0747    0.5416 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2227    0.2640   -0.5642 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0693    0.1669    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    1.3021    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -0.2482    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   -1.0160   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -0.5442    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -0.3161   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    0.0098   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728    1.9487    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    1.2002    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    0.0581    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    0.1062   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    1.9855   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    1.8035   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338    3.2665   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -1.9645    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -2.0950   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46937961

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.41
10 0.57
11 0.23
12 0.28
13 0.66
16 0.37
2 -0.68
21 0.36
22 0.36
23 0.18
24 0.4
25 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 0.36
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 4 5 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
02CC376900000001

> <PUBCHEM_MMFF94_ENERGY>
16.8794

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18340492157932635350
124424 183 17416958448677395032
12932764 1 17988925616963961592
15310529 11 18341056310339697380
20279233 1 16702304533417039620
20653085 51 18114463370862535333
21524375 3 18122626050977679089
23557571 272 18202006551175160936
23559900 14 17916862405968926618
23598291 2 18264789708718770972
3248919 1 17967817188660561848
53748568 43 17604708859186402889
58051976 100 18410582751243083991
7832392 63 18115305566615158460
8030462 33 16515677832022987488
93112 12 18335421231669457540
9939556 21 18336552637856378756

> <PUBCHEM_SHAPE_MULTIPOLES>
237.94
6.1
1.9
1.09
2.96
0.41
0.12
-0.99
-0.58
-1.33
-0.53
-0.13
0.07
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.063

> <PUBCHEM_SHAPE_VOLUME>
149.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$