441564
  -OEChem-05082410383D

 38 40  0     1  0  0  0  0  0999 V2000
    1.1843   -0.6116    0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    1.1877   -0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.8596    0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274   -0.9852    0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.7611   -0.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -3.3569    0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -1.0341   -1.5778 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216    1.0135   -0.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5814   -0.3700    0.5252 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1189    1.6125   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4381   -1.2548    0.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0527    0.6108   -0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4072   -2.5999    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    0.4301   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    0.4449    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -0.4916   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252   -0.4744   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489    1.1539    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -0.7557   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787    0.9003    1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359   -0.0403    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478    0.9721   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -0.2638    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    1.9549    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -1.4483   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572    0.4322   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -2.4753    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -3.1668    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281    1.4454    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735   -1.0904   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    2.4790   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -0.7878   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115   -2.8394    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   -1.7423   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    1.8898    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -1.4877   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244    1.4441    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2669   -0.2215    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441564

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.06
16 -0.15
17 -0.3
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
34 0.27
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.68
5 -0.68
6 -0.68
7 0.03
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 cation
1 7 donor
5 7 14 15 16 17 rings
6 1 8 9 10 11 12 rings
6 15 16 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006BCDC00000001

> <PUBCHEM_MMFF94_ENERGY>
54.5142

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.276

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17968106308304532459
12107183 9 17693384339270931449
12236239 1 18201719574466228045
12251169 10 18272090478880501789
12363563 72 15791736304079082261
12553582 1 18336538305608612246
12596602 18 18131072662420964483
12633257 1 18186517696082334923
12670546 56 18131346419220208873
12892183 10 18337684044354276825
13140716 1 18263360463914409562
13167823 11 18272090500297302963
13533116 47 18412262831555764947
13583140 156 18409730686389207885
13965767 371 17627260886645255681
14252887 29 17967534553662892576
14341114 176 18411989065512327705
14341114 328 18272653467293605859
14386348 63 16877664556673553771
14849402 71 18200305650254136024
15375462 189 18343015571245939608
1813 80 18262811665936283756
19050596 39 18343863324849650361
20645477 70 18115291324545556215
20715895 44 17697327209797335953
20739085 24 18334299751727398940
21065198 48 18272653437503011505
21267235 1 18412268311511982846
21427221 339 17914346679697308699
22445834 79 18341890779725560855
2255824 54 18335706078427688660
23402539 116 12324235083648836707
23557571 272 16226040038212266311
23558518 356 17479169116871770261
23559900 14 18260546753592893401
23598291 2 18201430406664988181
33824 294 18333729122134867738
341906 21 16630527289517522433
3633792 109 18337378371906243647
474 4 18337109093719184064
5104073 3 18272367606933721034
573450 72 17775282781336383453
633830 44 18271248334652208236
7097593 13 18270120098161615875
7495541 125 16370730352774429564
8272917 22 18409736140390863063
9981440 41 17048498139150471664

> <PUBCHEM_SHAPE_MULTIPOLES>
391.97
10.24
2.41
1.18
3.69
0.95
-0.11
-0.47
2.99
-2.96
0.21
1.08
0
-1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.379

> <PUBCHEM_SHAPE_VOLUME>
213.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$