5310753
  -OEChem-04252401273D

 32 34  0     0  0  0  0  0  0999 V2000
   -4.9911    1.6567    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966   -0.5334    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.3466   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -0.1936   -0.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    1.1919    0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0627    0.6617    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -0.5889    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -0.3158   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935    0.8320   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735   -1.7382    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841   -1.5936   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2141    0.8923    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.9306   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    1.0134   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897   -0.0761   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -0.2262   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -1.1994   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515   -1.0021    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628    0.2909    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    1.3443    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    1.8415   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298   -2.7215    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -2.4848   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7991    1.1571   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7898    1.1603    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -1.0751   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829    1.8694   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    1.9900   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -2.2063   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246   -1.8542    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6320    0.4684    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106    2.3721    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310753

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.15
11 -0.15
12 0.56
13 -0.05
14 -0.14
15 0.4
16 0.47
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.16
21 0.15
22 0.15
23 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.6
5 -0.62
6 0.08
7 0.08
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
5 1 2 6 7 12 rings
6 5 15 17 18 19 20 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0051092100000001

> <PUBCHEM_MMFF94_ENERGY>
63.4758

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15195569004665723222
10411042 1 18050568745383353711
10595046 47 18409729586407828378
10835480 77 18341607157308030416
10968037 39 18410856572899237917
11089746 13 17274815861381004928
11315181 36 17917996096144461169
11524674 6 17132395025187604407
11719270 70 18131067105023966350
12091667 2 18342176678740151807
12107183 9 17690844458541239882
12236239 1 18409729564526835986
12516196 113 17989485229838856328
12616971 3 16515689978285654366
12788726 201 17774723035238642209
12916748 109 8070031077695244338
13167372 99 18340488872430691216
13288520 33 18412544327970063775
13533116 47 13973695983946789900
14251764 18 18342178882327315603
14251764 46 18411135835598525928
14341114 176 18410859867049658492
14933364 13 18410294713830781340
15183329 4 18409728439250705403
15196674 1 18410575106459961102
15788980 27 18186805794219920546
17834072 33 18342457062589395492
17844677 252 18411143536697031408
19489759 90 16343706517342684563
200 152 18131069341941557521
20281389 69 18334293158440915997
20621476 66 18271531888693945705
20681677 155 18259983786069239163
21236236 1 18271808965313110129
21267235 1 18336271223468035747
21315763 28 18411417314875485134
220451 1 17312820476985522386
22224240 67 16630800015967844678
23035841 295 18334856104462996762
23402539 116 18410007749584997893
23536379 177 18409448076876291688
23559900 14 18270673281396680601
23569943 247 17169821172937224530
239999 70 18343306947124983798
29717793 49 17917435307102830620
300161 21 18408036312340976370
3004659 81 18335422349036142106
34797466 226 17489596696672060220
3545911 37 18411419505308799589
4073 2 18041002899067277674
4214541 1 18410575089280007469
42788 4 18410855460149286788
4325135 7 18260269664183805332
4463277 17 18410011039809651156
5104073 3 18410292540308097224
5283173 99 18337951195014240136
542803 24 17530685415830907356
559249 180 18410008832360218687
59755656 215 18340493270772725126
59755656 520 16950281819194208683
6327066 14 17972309617791165869
67856867 119 18263084481848007940
7226269 152 18059577949801805457

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
18.07
1.6
0.59
5.16
0.18
0
-1.4
-0.16
-0.43
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
843.981

> <PUBCHEM_SHAPE_VOLUME>
204.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$