46424
  -OEChem-04202411373D

 37 38  0     1  0  0  0  0  0999 V2000
   -2.9692    0.0518    1.0842 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948   -2.3769   -1.3180 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434    1.1622   -0.0590 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.8293    0.4432   -0.9530 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4015    0.8736   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    0.9298    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.7054   -2.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    0.1161   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224    0.7468   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    1.7109    2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    0.7089   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -1.2829   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    1.7692   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -1.8653    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820    2.0629   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -3.2746    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    1.2053    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -3.6864   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -0.6343   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    1.9376   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    1.2796    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217   -0.1344    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    1.7724   -2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    0.1560   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    0.3687   -3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    0.9921   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -0.3268   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.2896    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    1.2677    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    2.7569    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    1.7095    3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800    2.3225   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -1.3350    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057    2.8610   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437   -3.9518    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200    1.2005    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -4.6937   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46424

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
11 -0.01
12 -0.01
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.11
18 -0.11
2 -0.08
20 0.15
3 -0.81
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.41
5 -0.29
6 0.27
8 0.09
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 cation
5 1 11 13 15 17 rings
5 2 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000B55800000005

> <PUBCHEM_MMFF94_ENERGY>
40.5491

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17269229389114298648
11582403 64 16912797255889846976
121448 382 18126540505518957135
12500047 106 18341048614270083720
12507560 18 18059016082121684800
12532896 13 18342170106960212543
12633257 1 18050530124583189880
12716301 132 18264785417824772730
12788726 201 17903352958972930034
12839892 36 18259705623034520739
13004483 165 17549813834415742110
13134695 92 17549244948843352399
13294875 104 18199181798286244878
13538477 17 17534354610612981604
13681431 1 17620479008540499551
14181834 199 17977367362028701671
14251764 3 18273221893135196297
14468879 13 16483562343211631336
14817 1 14531671759248004782
14955137 171 17983855575512260202
15309172 13 18335712645369484461
15502708 68 18335984151647667963
15906896 17 18117570732187720595
16752209 62 18190182471596177447
16945 1 18119824744009517471
1813 80 8358254899410611137
18186145 218 17988374697235451165
20600515 1 17258475168693211419
20645476 183 17824004379008958580
20711985 344 17903652017677626030
20832881 197 17842853126803520470
21524375 3 18412831278471102615
21731228 192 18409164424198200715
22956985 138 17823980026693077587
23558518 356 18126552659822899300
23559900 14 17825955823602313621
23598291 2 17096942462666482196
23598294 1 17827099577081492262
23728640 28 18263082274588005170
2748010 2 18191047671414950223
298252 57 17607281806948564236
305870 269 18337106761562037197
427121 178 18341618104910096953
495365 180 18122892137065371933
5845 1 16838278078455089335
6138700 20 17975146340294265590
633830 44 17846779589942580305
7364860 26 18050851022552909167
81228 2 17979916334697814631
81539 233 18188217489940787759
84936 182 18056201258929203921
84936 31 17982435019531889255
88987 49 18266465501984047660

> <PUBCHEM_SHAPE_MULTIPOLES>
373.15
6.16
3.51
1.8
0.76
4.39
0
-6.36
1.24
0.56
0.36
-1.54
-0.41
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.677

> <PUBCHEM_SHAPE_VOLUME>
221.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$