55727351
  -OEChem-05032418313D

 47 49  0     0  0  0  0  0  0999 V2000
    3.7312   -1.4554   -1.5099 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    1.4041    0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    1.0179   -1.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876   -1.1327   -0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    1.1337    0.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -0.0632   -0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6862   -1.0972   -0.8872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    1.2017    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    1.3376    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410    1.0197   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    1.2827    1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    1.1885   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804    0.8448    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    1.3507    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    1.2565   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    1.0486   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5413    0.3803    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -0.0264   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    2.0975    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -2.0608   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880    2.0962    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458   -0.6855   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    1.0020    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -2.4435    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302   -2.1511   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -2.9164    1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227   -2.6238   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -3.0066    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    1.2988    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.1263   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639   -0.0227    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    1.6083    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.1449    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067    1.4394    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    1.2449   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1265   -0.0175    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0851    1.2304    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    2.9479    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    2.9260    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109    0.9524    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625   -2.3865    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -1.8590   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -3.2149    2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -2.6921   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -3.3738    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5488   -0.7131   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7759   -1.8069   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  2  0  0  0  0
  7 22  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55727351

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.2
10 0.09
11 -0.15
12 -0.15
13 0.28
14 -0.15
15 -0.15
16 0.54
17 0.06
18 0.41
19 -0.15
2 -0.36
20 0.1
21 -0.15
22 0.57
23 0.16
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.15
3 -0.57
30 0.15
33 0.37
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.37
47 0.37
5 -0.55
6 -0.62
7 -0.8
8 0.12
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 20 24 25 26 27 28 rings
6 6 10 18 19 21 23 rings
6 8 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
035254F700000001

> <PUBCHEM_MMFF94_ENERGY>
88.3165

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.675

> <PUBCHEM_SHAPE_FINGERPRINT>
11421498 54 17346042160467471984
12156800 1 17910078599113178386
12236239 1 17703514306958731121
12596602 18 17846786182912188273
1361 2 18261677076883897957
13692114 37 18272079552690117538
14394314 77 18342745101104920593
14787075 74 18343582953642592105
15183329 4 12757141386133054781
17134984 74 18261388988501459947
17138139 8 18200021992911448143
19315092 285 18265326210268638064
20028762 73 18199469870381267230
20511986 3 18413100646493993325
20567600 347 17894916187615770674
21054139 6 18411416258883262119
21197605 99 18341617082713583966
22224240 67 18408882966997828328
22393880 68 18192438467444835076
22956985 138 17243286120600283034
23516275 137 17630635395411083567
25222932 49 18060132167801643517
4258327 124 17970360428287580324
4340502 62 18413389839052479876
437795 51 17703783781701482080
463206 1 18409456912141127107
469060 322 17603578677197640839
59755656 215 18260550021614365891
6004065 56 18336829813787480621
6913067 236 17748826306578645213
7399639 24 18187639172384144940

> <PUBCHEM_SHAPE_MULTIPOLES>
547.53
15.25
3.22
1.45
22.65
2.4
0.04
-2.57
-0.99
-2.53
0.94
-0.1
0.32
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1163.88

> <PUBCHEM_SHAPE_VOLUME>
304.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$