182230
  -OEChem-05092414093D

 25 24  0     1  0  0  0  0  0999 V2000
   -1.1097    2.3097   -1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    2.8417    0.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -1.2013    0.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792   -1.5634    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   -0.1958   -0.3816 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -0.7739   -1.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    0.5662    0.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6314   -0.1157    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -0.1114   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    2.0061    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -0.7463   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -1.1999    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -1.8159   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637    0.6158    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.1492    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    0.3978    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -0.6719   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.9103   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    0.0139   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -2.7193   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910   -1.1019   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -2.0868   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -1.1789   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -0.3935   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    3.2517   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182230

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.66
11 0.57
12 0.57
13 0.06
19 0.37
2 -0.57
23 0.37
24 0.37
25 0.5
3 -0.57
4 -0.57
5 -0.73
6 -0.8
7 0.36
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0002C7D600000001

> <PUBCHEM_MMFF94_ENERGY>
18.8062

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17474949204297884225
12138202 97 18122060892883099100
12716758 59 17910389485883097146
12932764 1 18263935336923722474
18534176 82 18127408951985079500
20281407 28 18131351903619269182
20361792 2 18341331196931839863
20645477 70 17908407406101305807
20653085 51 14273454760341969015
20671657 53 18266445676399308175
20711985 327 18058739120596634359
20711985 344 18336535019937278585
20871998 184 18199197199875490111
20871998 22 18270111439196155035
21061003 4 17203608164446568650
21524375 3 17467912965414218256
228727 97 18040443174285856330
23557571 272 18342731889283994184
23598294 1 18338241448961593706
2748010 2 18341315773514414776
449060 23 18131077047129223966
7364860 26 17839459234739736361
81228 2 18338519621061052289

> <PUBCHEM_SHAPE_MULTIPOLES>
234.09
5.22
2.55
1.14
2.38
2.19
-0.04
-4.76
-0.99
-1.06
-0.12
-0.06
-0.18
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.368

> <PUBCHEM_SHAPE_VOLUME>
141.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$