71355545
  -OEChem-12242200413D

 37 36  0     1  0  0  0  0  0999 V2000
    5.0214    1.7616    0.3159 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979    0.3655   -1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   -1.5092    1.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700   -1.9690   -0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    0.1569    0.2053 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.4282    0.6302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292   -0.1097    0.4067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5373    0.5507    0.6515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1103   -1.0875   -0.8747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.9893    0.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5109    0.7344    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -0.7121    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    0.4674   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -0.3270   -0.5097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3685   -0.9814   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    0.8180   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101   -1.3448    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730   -0.2315    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    0.5309    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    1.4051    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    0.9719   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -0.9216    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646   -1.4049   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -0.8794   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119   -2.0340   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -0.8074   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    0.2996    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.5867    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.8415    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    1.5218   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.4221   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    2.6180   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492   -2.1745    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2955    1.2322    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5153    0.4709    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5399   -1.7362   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1068   -1.0954   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 32  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71355545

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.41
10 0.33
13 0.57
14 0.36
15 0.25
16 0.23
17 0.66
18 0.55
2 -0.57
27 0.37
28 0.36
29 0.36
3 -0.65
32 0.18
33 0.5
34 0.4
35 0.4
36 0.4
37 0.4
4 -0.57
5 -0.73
6 -0.99
7 -0.7
8 -0.85
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 8 donor
1 9 donor
3 3 4 17 anion
4 7 8 9 18 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0440CC9900000001

> <PUBCHEM_MMFF94_ENERGY>
31.4376

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.862

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15051746308015131038
10447042 23 18411976966473533990
11045977 3 13973678464300591215
11287383 113 16226334810455067501
12236239 1 18412265038862843819
12516196 113 18201999949556920641
12815109 37 18343587364837814005
12916748 109 16225765216345482125
13081056 2 10735883858770639554
13533116 47 18408886209592537818
14251752 14 18187642454371719821
14251764 18 18343025515129061643
15183329 4 17168139006172178767
15242433 33 18336267924199974838
15885798 251 18342175548831599609
18222031 100 17632865234528677108
19784866 140 16226041163746703357
20281389 69 18408888413317104969
20645477 70 18260830371800560646
220451 1 18410581708003978343
22079108 93 13542456566528066597
23402539 116 17988922259017116909
23557571 272 14620534319359893441
23559900 14 18334298712418815472
2871803 45 17822011978325230602
300161 21 18411133675277520367
3004659 81 18260267426078744610
3411729 13 17487888119927026648
347723 3 15285350738885747436
34934 24 18269835479474397558
351380 3 18408319960550591994
4047638 21 10807934869013819916
4072396 5 17918276420164927455
42630746 31 18040432218225048410
4340502 62 18114459054731262712
465052 167 18131355215165512446
4990 188 15068342323934869905
5374978 207 18342454838012724632
8988823 20 18335978744505667680

> <PUBCHEM_SHAPE_MULTIPOLES>
331.77
14.96
1.79
1.02
17.28
0.17
0.09
-2.82
-0.36
-2.34
-0.38
-0.52
-0.07
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.822

> <PUBCHEM_SHAPE_VOLUME>
205.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$