72200982
  -OEChem-04252408193D

 48 48  0     1  0  0  0  0  0999 V2000
    1.4155    0.5180    1.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2691   -0.5312   -2.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -2.0084   -0.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939    1.8983   -0.9861 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.3362    0.3554    0.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    0.4588    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3634   -0.3406   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -0.3635    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301    0.4992   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    0.4873    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7631   -0.3304   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -0.3310    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0133    0.5075   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    0.1913    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.4731    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    1.1929    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -1.1426    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841    0.2907   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -0.8193   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    0.8607    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -1.4748    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697   -0.2260   -0.6382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4072    0.7808   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4308    0.8645    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9941    1.3180   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728   -1.1756    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0861   -0.7813   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537   -1.2126    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -0.7757   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125    1.3539   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9424    0.9036    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    1.3294    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    0.9339    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017   -1.1724   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449   -0.7512   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -1.1403    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.7602   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8155    1.3390   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8106   -0.1054   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3767    0.9198   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    2.2334    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -1.9544    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    0.9777   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631    0.8221    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    1.6734    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -2.5216    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064   -1.1504   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -1.2139   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 22  1  0  0  0  0
  2 48  1  0  0  0  0
  3 19  2  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
72200982

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
72
110
29
73
64
98
104
94
90
76
66
75
109
12
82
21
37
4
52
19
71
18
5
22
83
31
95
112
38
11
69
116
62
117
51
30
80
79
44
101
74
41
67
46
63
7
68
50
53
48
54
33
96
10
99
88
61
35
78
108
85
2
8
42
58
92
111
103
23
55
40
114
13
106
107
60
105
47
32
57
26
100
16
25
6
15
84
86
65
87
28
115
45
9
102
49
59
70
3
89
113
56
81
27
24
36
97
39
93
17
43
14
34
20
91

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
12 0.28
14 0.08
15 0.09
16 -0.15
17 -0.15
18 0.06
19 0.42
2 -0.68
20 -0.15
21 -0.15
22 0.17
23 0.91
3 -0.57
4 -0.9
41 0.15
42 0.15
45 0.15
46 0.15
48 0.4
5 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 23 anion
3 6 8 10 hydrophobe
3 7 9 11 hydrophobe
6 14 15 16 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
044DB31600000001

> <PUBCHEM_MMFF94_ENERGY>
44.2272

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.893

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11458424639888513488
106641 1 11097857393302274512
10883706 142 14201398292323678344
11315181 36 18409176532433642848
11408170 108 14979688679917827684
12539745 222 13110975193266882682
13383668 90 17917983993644053125
13885169 127 16343990182388784681
13964095 4 18413103961844800777
14251764 46 18410858762968561938
14344974 52 17895479232332661516
14428016 248 16950287304125797740
14428016 86 15936408927998020808
15183329 4 18412824673048720098
15247644 1 14836126555361232228
155225 1 16443063893992013692
15690457 1 13901907804765110780
15706992 2 16443354143339113317
1754911 235 18408887352507292076
1768 4 14923946751840985124
20505436 4 16298380284612369114
20721686 146 17605261893099744101
21095086 128 13398634936100313980
21095123 145 17240488035411234019
21095123 293 16877942715608880812
21304303 172 17275113799247476232
21360443 89 9222937163575850589
22224240 67 12035448332980710009
23559900 14 18058157504673355200
246663 6 15123512506645769852
3004659 81 18341325665414642824
335352 9 18412258446256732563
3711267 37 16081374025213042596
54076057 127 13695859308661865400
5758199 1 14923942345093880312
59521270 166 17917715669087243916
59682541 35 11386371434811354956
636775 8 18262238941123385411
9953998 17 12613041595193156225

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
33.08
1.28
1.26
59.81
0.04
0.16
-13.08
16.39
-1.67
0.12
-0.02
-0.08
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.708

> <PUBCHEM_SHAPE_VOLUME>
262.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$