167753
  -OEChem-10171907373D

 27 27  0     0  0  0  0  0  0999 V2000
    3.5842   -0.5975   -0.7822 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    0.2384    0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.2398   -1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687    0.2765    0.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -0.3469   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    0.0465    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    0.9217   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -1.4190    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.1184    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -1.2223    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787    0.5254    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9698    0.4685    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    0.0618   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633    0.1683   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    1.7704   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -2.4149    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    2.1089   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -2.0614    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    1.5510    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    0.2386    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.5381    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031    0.7754   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989    1.1476    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706    0.5232    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263   -0.1020   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9777    1.1321   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -0.5948    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167753

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.33
10 -0.15
11 0.23
13 0.78
14 0.3
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.23
24 0.37
3 -0.57
4 -0.73
5 0.1
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 3 acceptor
1 4 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00028F4900000001

> <PUBCHEM_MMFF94_ENERGY>
31.8197

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18408886243561554628
12236239 1 17988926648046249947
12251169 10 9943801188653796445
124424 183 16443068313407872248
12714333 28 18408039602597155053
12815109 37 18343301470281752996
13533116 47 18114738236449151970
13760787 19 15841550764891319806
14123238 8 17704072893319811981
14251718 22 16774076284570389389
14911166 2 18335145292979353446
14943859 89 15719114673102297729
15048467 5 16559033783272340312
16945 1 18261128356520423554
17834072 33 17060615611733170972
17834076 25 18342457049846944352
187816 3 18343022198528202864
19026448 5 16630256800998725602
200 152 17846779598241831577
20645477 70 17845379864659382702
23402539 116 16008746935617874783
23402655 69 18335133143102455157
23557571 272 15410625761186847984
23559900 14 16343695560960382946
366044 4 18334858329134938242
4072396 5 17968085409510648026
42 15 12540698115172861570
42788 4 17989207044775276688
69090 78 18202002136096226910

> <PUBCHEM_SHAPE_MULTIPOLES>
275.24
10.95
1.11
0.89
0.48
0.19
0.09
-2.07
0.95
0.48
-0.06
-0.17
0.06
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.888

> <PUBCHEM_SHAPE_VOLUME>
165.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$