5748353
  -OEChem-04162400163D

 32 31  0     1  0  0  0  0  0999 V2000
    2.5070   -1.8527    0.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    2.0745   -1.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -1.8256   -1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    1.9593   -0.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523    0.7884    1.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -1.2147    0.5147 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    0.5147    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -0.9522    0.6527 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3149    0.7334   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.8016    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    1.5158    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -1.3741   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -1.5694   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731   -0.4072   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962    0.8083    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -1.1061    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    0.5294   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    0.0896   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    0.6163    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    1.8439    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    0.1680    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    2.5484    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    1.3054    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    1.4715    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -0.8265    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -1.8273   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -2.4231   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -1.8853    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.6381   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -0.7068   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -0.1198   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    2.7523   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  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 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5748353

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
78
14
96
8
67
30
38
37
65
34
80
57
102
13
29
54
39
53
7
103
18
27
59
90
4
62
31
92
33
70
46
42
52
19
35
41
60
5
44
89
94
82
76
12
101
51
61
73
2
63
23
9
68
11
66
98
45
3
79
28
25
95
49
6
43
75
50
72
58
81
69
104
71
84
88
97
36
100
21
32
85
16
55
26
48
24
93
40
77
17
47
86
99
87
74
91
15
83
20
10
56
105
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
12 0.57
13 0.3
14 0.06
15 0.66
2 -0.68
25 0.37
26 0.4
29 0.4
3 -0.57
32 0.5
4 -0.65
5 -0.57
6 -0.73
8 0.34
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 15 anion
3 7 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0057B68100000001

> <PUBCHEM_MMFF94_ENERGY>
24.2652

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.813

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18263080079880790157
12119455 92 15912470446584577248
12162725 195 18261383485956951787
12932764 1 17916870243413998411
13618510 140 18261109724646501037
13693222 7 18411701002039960633
14386348 128 18412552019803200081
15775835 57 18413107273148716785
16945 1 18195522820962609226
17357990 137 18042681887534702692
18186145 218 17775569744848853313
19107657 9 18341905086314579177
20233049 118 18341889714748004704
20511035 2 18340759386518974010
21501502 16 18411138047871063519
21524375 3 18340763835978537583
22094290 62 18268703931232295827
230 275 18407757032103161935
23419403 2 16473412386192991578
23557571 272 16844154843831107819
2748010 2 18272654558072984618
305870 269 18339347617762622810
44154327 71 18334867112554269549
81228 2 16906929424236305550

> <PUBCHEM_SHAPE_MULTIPOLES>
274.37
5.81
2.22
1.24
2.46
0.08
-0.13
-2.34
0.26
-0.03
-0.34
-0.5
-0.31
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.778

> <PUBCHEM_SHAPE_VOLUME>
166.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$