61174378
  -OEChem-06282409283D

 29 28  0     1  0  0  0  0  0999 V2000
    0.8022   -1.5202   -1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    1.6419    0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    0.5761   -0.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -0.2825    0.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -1.4302    0.7321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    0.9771    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -0.3244    0.7289 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6982   -0.7825   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    2.1899    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    0.7921   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -0.5828   -0.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3797   -1.8369    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    0.5826   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    1.2203    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -0.1594    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    2.0820   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    2.3287    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564    3.1033   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    0.5735   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    1.7082   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639   -0.0118   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -0.7427   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    0.3094    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -2.2377    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -1.1692    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656   -1.6997    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -2.0896   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -2.6941    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    2.3717    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  9 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 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61174378

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
11 0.36
13 0.66
2 -0.65
23 0.37
24 0.36
25 0.36
29 0.5
3 -0.57
4 -0.73
5 -0.99
7 0.33
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 13 anion
3 6 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03A5726A00000001

> <PUBCHEM_MMFF94_ENERGY>
16.4368

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.656

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18341045233782525809
12897270 3 18272373108929199289
12932764 1 18340211906805534019
13618510 140 18412265046962343461
14144814 61 18411982442482950737
14325111 11 18336543910234718538
15775835 57 18260551146975172140
16945 1 18343868805259555563
17041 50 18271537441743378260
18186145 218 17774173421211402144
19973954 147 18410856589804833097
20233049 118 18411141342332571316
20559304 39 18411694366283814024
20606313 2 18411694353193430477
20671657 1 18410855425984850698
21501502 16 18335137617735885771
230 275 18271801388869013040
23557571 272 17344897731834453995
2748010 2 18126561464685405521
3060560 45 18131914862246671036
3248919 1 18202002097124964571
74978 22 18409166605978387371
8030462 33 18337105773566747198

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
5.78
1.98
0.94
2.07
0.22
0.15
1.16
0.58
-0.09
-0.22
-0.45
-0.06
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.553

> <PUBCHEM_SHAPE_VOLUME>
147.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
