85744
  -OEChem-12242200303D

 30 29  0     1  0  0  0  0  0999 V2000
    3.4208   -1.9274    0.4344 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    2.3324   -1.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783   -0.3321    1.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    2.7843    0.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    0.2787   -0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933   -2.0048   -0.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    0.8710    0.6174 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3867   -0.1694    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -0.7001   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -0.8494   -0.6292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8600   -0.2822    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9582    2.0730   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282    0.2066   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -2.2805   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268    1.2686    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -1.0034    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.2926    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    0.2684   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613   -1.1746   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    0.1153   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -1.1844   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    1.0699   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    0.5759   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331   -0.1934   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -1.7238    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -2.6902    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -1.3755   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -2.6773   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -3.0290   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    3.1274   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  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 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85744

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
10 0.33
11 0.57
12 0.66
14 0.23
18 0.37
2 -0.65
25 0.36
26 0.36
3 -0.57
30 0.5
4 -0.57
5 -0.73
6 -0.99
7 0.36
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 2 4 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00014EF000000001

> <PUBCHEM_MMFF94_ENERGY>
18.3042

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18261673688201680510
12553582 1 18265621991755706554
12841375 7 18202280269430152054
17041 50 18261944185447503165
18186145 218 17822836668149311951
20361792 2 18411702049948911130
20645477 70 18265882730878134311
20653085 51 18187917405314005321
20671657 53 18410291397825904506
20711985 327 18272940384136233822
20711985 344 17973437707281165032
20871998 22 18412255121683026808
20871999 31 18189896400972474100
21069387 34 17845636119534980911
21401589 2 11676037799161755494
21524375 3 17177426859443112001
23382010 3 16878234133677441482
23500284 214 7780927693580068454
23532345 88 18196639903465247079
23557571 272 18197483036195350066
449060 23 18128824053673320026
58051976 378 17683792582024552755
58734987 140 18408608058735800456
6049 1 17749395922627115577
7364860 26 18268706289179702464
81228 2 17974288725139187664

> <PUBCHEM_SHAPE_MULTIPOLES>
264.39
6.9
2.78
1.21
0.72
1.64
0.02
-6.48
-1.99
1.7
-0.5
-0.05
-0.03
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.647

> <PUBCHEM_SHAPE_VOLUME>
168.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$