25246105
  -OEChem-05062413373D

 48 49  0     1  0  0  0  0  0999 V2000
   -4.0578   -2.5428   -0.1954 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    0.7630    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    0.4996   -0.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -1.0972   -0.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    3.3689   -0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    4.5239    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098    2.6525    1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -0.6160    2.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860   -1.3965    2.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -0.5007    0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -1.3921    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -0.6510   -3.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -3.8564   -0.1548 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6768   -2.2302   -1.5547 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0019   -2.3434    0.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372    1.1797   -0.7647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0718    2.6943   -0.8066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0504    3.1587    0.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1081   -0.6479    0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3309    2.3224    0.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8902   -1.1309    1.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3582   -0.7145    1.5148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0129    0.8210    0.2161 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9624   -1.0953    0.1617 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0753   -0.6184   -0.9962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2656   -0.0280    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -1.1228   -2.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    0.9233   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    2.9801   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    3.1307    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -1.1364    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    2.5939   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -2.2259    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    0.3568    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    0.5174    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992   -2.1824    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    0.4786   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    0.2077   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    0.1436    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -2.2173   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -0.7630   -2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    3.0482   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    4.5814   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    2.3826    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -0.8882    2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -2.3531    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    0.4652    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -0.9854   -4.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  1  0  0  0  0
  5 42  1  0  0  0  0
  6 18  1  0  0  0  0
  6 43  1  0  0  0  0
  7 20  1  0  0  0  0
  7 44  1  0  0  0  0
  8 21  1  0  0  0  0
  8 45  1  0  0  0  0
  9 22  1  0  0  0  0
  9 46  1  0  0  0  0
 10 24  1  0  0  0  0
 10 47  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 26  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  CHG  2  13  -1  14  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25246105

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.37
10 -0.68
11 -0.55
12 -0.68
13 -1.03
14 -1.03
15 -1.03
16 0.56
17 0.28
18 0.28
19 0.56
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
24 0.28
25 0.28
26 0.28
27 0.28
3 -0.56
4 -0.56
42 0.4
43 0.4
44 0.4
45 0.4
46 0.4
47 0.4
48 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 10 acceptor
1 10 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
4 1 13 14 15 anion
6 3 16 17 18 20 23 rings
6 4 19 21 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
0181399900000001

> <PUBCHEM_MMFF94_ENERGY>
77.5822

> <PUBCHEM_FEATURE_SELFOVERLAP>
116.897

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17202471373099087528
11265709 11 18410007771676993243
11370993 144 16701752544595054923
12363563 72 18338229466251075583
12553582 1 18409738378375285955
12596599 1 18342466906359253537
12788726 201 18261689120151186659
13009979 54 17895465917649708186
13911987 19 15215878131308243470
14178342 30 18267580221658521435
14787075 74 18041281088467658140
17349148 13 16950850206955677210
1813 80 18270970140967201407
20511986 3 17314502634944198173
20567600 347 16893695741270849979
20600515 1 18340759347827585421
21421861 104 18264782137118787273
21452121 199 18338790247119314481
23557571 272 18129660773458321420
23598288 3 17679862613496412361
3052486 1 18409172082135867583
602551 16 18341895130496075482
613672 6 18341888641054147479

> <PUBCHEM_SHAPE_MULTIPOLES>
477.33
8.89
4.37
2.13
0.28
3.15
0.3
-8.39
-0.13
6.29
0.15
-2.91
-1.03
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
963.407

> <PUBCHEM_SHAPE_VOLUME>
278.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$