10445608
  -OEChem-12282205133D

 37 37  0     1  0  0  0  0  0999 V2000
   -2.8782    1.2961    1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -1.6657   -1.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    1.8133   -1.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    2.0657   -0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -0.5955    0.2702 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -3.5477    0.1606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    0.1470   -0.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6044   -2.1042    0.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9277   -1.7843   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539    0.4550    0.8838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5696   -1.4542   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -0.4372   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965   -0.8021    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    1.4230   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    0.6839   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -0.3486    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    1.9276   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    0.8951    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    2.0331    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -0.4488   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -1.7813    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829   -2.5439   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198   -1.8351   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881    1.0136    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -0.4174    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.3287    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313   -1.4871    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   -0.5396    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   -3.7612    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -4.0280    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    0.6123   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   -1.2285    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    1.4909    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    2.8137   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    0.9775    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    3.0016    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    2.6492   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10445608

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 0.28
11 0.57
12 -0.14
14 0.66
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
25 0.37
29 0.36
3 -0.65
30 0.36
31 0.15
32 0.15
33 0.4
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.57
5 -0.73
6 -0.99
7 0.36
8 0.33
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 14 anion
6 12 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
009F632800000001

> <PUBCHEM_MMFF94_ENERGY>
35.0444

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17969523531780691435
11132069 177 18335990843433692083
11640471 11 17631721669410627589
12077114 3 18041543768203316372
12173636 292 17489871535749815903
12403814 3 18335414725115653473
12633257 1 17895205363205034121
12892183 10 17458332053439512024
13583140 156 16806143554269425252
14026960 21 18334579057275658839
14123250 116 17703221935586336201
14386348 128 18341059557387857180
14787075 74 17845097449163643531
15309172 13 18412547625851046761
15342168 16 18273502273217168721
15775835 57 18272652385014458304
18186145 218 18273215279254656558
18219364 16 18337383859803835180
20261772 1 18336830908808384296
20626108 58 14853031658059400531
20681677 76 18189329070358392295
21524375 3 18342733057193617990
21731228 192 18410851092542379082
21731516 1 11314307226608037612
21864079 5 17560243513821712769
23559900 14 17678185897261839431
2748010 2 18263081015850922598
2838139 119 15409464797789311864
31174 14 18050586048961927595
3187 122 17603299367190454165
44154327 71 18190472738439580036
49207404 50 18336282205172040763
6049 1 18117290146411418407
6438718 38 17843686818352021062
81228 2 17979071914041947254

> <PUBCHEM_SHAPE_MULTIPOLES>
357.57
7
2.91
1.51
0.27
1.47
0.05
-3.21
3.25
-0.52
-0.5
0.98
-0.38
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.954

> <PUBCHEM_SHAPE_VOLUME>
206.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$