46449755
  -OEChem-04232421133D

 37 38  0     1  0  0  0  0  0999 V2000
    2.3666    1.0953    0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309   -2.0532   -1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757    2.2652   -0.4987 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4265    2.1763    1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -1.2319    1.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491    1.7274    0.2771 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3391   -1.8288    1.1582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3269   -1.1714    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -3.3429    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -1.2120   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199   -0.0397    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -0.6543    2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -1.6886   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -0.1045   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    0.5752   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -1.0740   -1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750    0.0580   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -0.0368   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    1.9384   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    1.2898   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788    3.3124    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -1.7090    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -3.8283    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -3.7795    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -3.6398   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    0.3477    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -1.3659    3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -0.4480    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697    0.2694    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -2.5595   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -1.4751   -2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    0.5107   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -0.8403   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931    1.7171   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664    3.7958    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    3.3133    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    3.9149    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
46449755

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.28
10 0.71
11 -0.15
12 0.3
13 -0.15
14 0.05
15 0.13
16 -0.15
17 -0.15
18 -0.15
19 -0.04
2 -0.57
20 -0.15
21 0.18
26 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.52
5 -0.66
6 0.91
7 0.44
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
5 1 14 18 19 20 rings
6 8 11 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02C4C45B00000003

> <PUBCHEM_MMFF94_ENERGY>
57.7184

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.605

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17605581871392911998
10291535 26 18123750030833511744
10498660 4 18408880711918484397
10968037 57 8790621311293609853
11221954 11 18266185113555045252
11552529 35 12107776449897380052
11615756 256 18116163349072818884
11640471 11 18116129182238635787
12173636 292 18335707203519423807
12363563 72 12679461971603314006
12403259 327 12902086687933316815
12788726 201 18193543683423059303
12824470 246 8646474233491301997
12841375 7 10663833995868887056
12892183 10 12324239494680418412
13103583 49 12252722795992049164
13134695 92 17100560697509355322
13464514 151 18410019818981364550
14123250 116 18341331184110241353
14123255 52 18335422352698210577
14142880 1 17822853207704631943
14251764 38 18124024900330369328
14429115 67 10737287948400181809
14955137 171 17826789240215528674
15295992 7 18260557705595890098
15342168 16 18113340786781046557
15534591 1 18408609183869584403
15664445 248 16049791846580139589
1741750 31 18260827154616816114
17980427 23 18053629600305993858
1813 80 17403451871417008347
18186145 218 18113900468280205670
19930381 70 16902988800168038453
20291156 8 9583518724222035061
20361792 2 12391515320896652555
20671657 53 15123791799024993210
21041028 32 17107902033399969338
21524375 3 18040711476419009362
21713013 43 16199862998553680031
21864079 5 18410570703875850753
22182937 141 18263654007437992073
22749437 52 18119525698490806820
22907989 373 17758405453690629814
23227448 37 18340492269749562557
23419403 2 17121482295252304451
23557571 272 17756995871399938866
25 1 18335989687966286934
2637199 183 18338809913510435403
469060 322 16444192117576396635
474 4 18335697192029440339
5895379 119 18058725776381412696
59027123 10 17988367065326252612
6442390 28 18188228553835259843
7399639 24 17620205655879708626
81228 2 17243877936348522210
9981440 41 18196359541159249530

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
7.85
3.29
1.63
1.5
0.58
0.22
7.35
-2.17
-0.39
0.91
-0.37
-0.47
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.532

> <PUBCHEM_SHAPE_VOLUME>
223.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$