21157
  -OEChem-04232403263D

 32 31  0     1  0  0  0  0  0999 V2000
    1.1035    0.4329   -0.3045 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.0899    0.1155   -1.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    1.4429    0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946   -0.4375   -0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    1.8655    0.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -1.8634    0.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -0.3775    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -0.4459    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    0.2359   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069    0.1061   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -0.4707    0.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9882   -0.6618    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3157   -0.0893    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269    0.1473    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -1.4337    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -0.2970    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -1.4991    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -0.3619    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    0.2126   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    1.2974    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    0.0502   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    1.1672    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986   -0.4418    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -1.7176    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -0.6222    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    2.4259    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219    0.9569    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -0.6547    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008   -0.1409   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151   -1.9130   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -2.3270    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987    1.8351    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  2  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21157

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.03
11 0.33
14 0.66
2 -0.65
26 0.4
3 -0.65
30 0.36
31 0.36
32 0.5
4 -0.57
5 -0.99
6 -0.99
7 0.11
8 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
3 3 4 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000052A500000001

> <PUBCHEM_MMFF94_ENERGY>
4.5111

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18260266356483987106
114248 4 11169913883802671706
124424 183 18411419527015796753
12815109 37 18334857212474803802
12932764 1 13118556424486579899
13533116 47 12823304460386145348
14123238 8 18186801370387794410
1420 363 13542465388443633444
14251731 8 18259701185916357716
15048467 5 17967535679614406076
17834072 33 18409731807074855460
17834072 8 17894906330607673719
17834076 25 18407760330991427738
18186145 218 13407079249214271678
187816 3 13262398848032686900
19489759 90 17988923353632267353
20279233 1 17775294871574551663
20621476 66 18271252603971396489
20767249 13 18341892991623201154
22485316 2 18335137592393298042
23402539 116 18130782343890397573
23559900 14 18340479079562209352
23622692 118 17915168242664678463
42788 4 18413388735472426298
4463277 17 18410575094134234968
68521 5 18337111168536742500

> <PUBCHEM_SHAPE_MULTIPOLES>
264.39
12.47
1.23
0.87
7
0.11
-0.25
-1.33
0.64
-0.76
0.15
0.09
0.04
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.806

> <PUBCHEM_SHAPE_VOLUME>
167.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$