647599
  -OEChem-04162400033D

 34 36  0     0  0  0  0  0  0999 V2000
    2.6633    1.5783    0.0251 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -4.0922    0.1132 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    2.1861    1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    2.1623   -1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    0.0575   -0.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4485   -0.4554    0.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    1.4746    0.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    1.5936   -0.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    0.4715   -0.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083    3.9682   -0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -0.1070    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    2.7405   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618    2.3417   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    0.9351   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888   -0.7747   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -0.7855    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -2.1209   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -2.1317    1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -2.7995    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467    0.4043    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187   -0.6778    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -1.8867   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501   -2.4965   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1478   -1.5856    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    2.9977   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -0.2687   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -0.2862    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -2.6417   -2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -2.6608    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    4.1201   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441    4.8116   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -2.3068   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6476   -3.4772   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1796   -1.5893    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  2  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
647599

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.29
10 -0.88
11 -0.01
12 -0.07
13 -0.15
14 0.35
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 0.81
21 0.05
22 -0.15
23 -0.15
24 -0.01
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.4
31 0.4
32 0.15
33 0.15
34 0.15
4 -0.65
5 -0.21
6 -0.28
7 -0.57
8 0.58
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 cation
1 10 donor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
5 6 21 22 23 24 rings
5 8 9 12 13 14 rings
6 11 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0009E1AF00000001

> <PUBCHEM_MMFF94_ENERGY>
42.7962

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.692

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17843947364518315855
10928967 22 18262243213914140891
114674 6 18262514904949608818
12107183 9 18270129985646109657
12293681 25 18119777310269764876
12422481 6 17632582613413111399
12553582 1 18341886394601011686
12596602 18 17274266178692129819
13140716 1 18269551641749411064
13150687 139 17753349835730736332
13533116 47 18340207487901293531
13551218 46 18412546544316243423
13785724 45 18269848544527736735
13911852 28 18411133602685446327
13955234 65 18125162881832145985
14251740 57 18272371987943079518
14429380 30 18334858260563713378
14863182 85 18264485260347330164
14866123 147 17835802997990279465
15003188 105 18040987445511501498
15042514 8 18194965132623823589
15250474 111 17983567787492729143
15342816 4 18410019835765536788
15352361 1 18410292480215880199
15664445 248 18190755313055039172
17492 89 18265330621348204510
17818456 19 18059869337605246217
17857418 61 18412823603696996863
17859628 70 18338797926399370960
17959699 21 8286210444004533551
1813 80 17894633660356358637
20645477 70 18334012834456944261
20775438 99 18192138502624567307
21033648 29 14764075523658519065
21279426 13 18261100839181942653
21285901 2 17531515590033463837
21478907 32 18410012092266828621
22033318 11 17982208636976567561
22224240 67 17983567783234789008
22620623 9 16951115158940187973
22950370 63 18338242569921612267
235170 7 15502380010761972507
23559900 14 18337945701750795573
239999 70 17916034644831733132
25222932 49 18054510472080946463
2838139 119 8069153646105499178
3004659 81 18259704505820732039
3117164 225 18200602393522864777
314194 84 18338239383462177587
3421961 26 18412542132556090304
345986 75 17917717907028871745
44062 13 18116428151102193181
46194498 28 17313947553544424197
5104073 3 18201727258384228473
556388 4 18408603660451905974
56633871 153 18125167026485908675
57359948 33 17677038127423419341
6823239 73 17631191743719351918
7808743 9 9582073962107502318
7970288 3 18265614273599612238
88748 71 18336549326405029415
960060 61 17894636967248898847
9709674 26 18263928898741657819

> <PUBCHEM_SHAPE_MULTIPOLES>
446.19
12.29
4.32
1.03
16.47
0.11
-0.07
-11.97
-0.51
-3.91
0.13
-1.01
-0.18
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.835

> <PUBCHEM_SHAPE_VOLUME>
245.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$