54034613
  -OEChem-04232412023D

 44 44  0     1  0  0  0  0  0999 V2000
    1.9405   -0.5669    0.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4345   -0.3321    0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548   -1.6960   -0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    0.2541   -0.4668 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2682    0.6785    0.3678 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7871    0.8142   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    0.7514   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -0.2321   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    1.2218    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    1.2822   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    0.3746    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884    0.4625    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440    0.5041   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966   -0.3006    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3713   -0.3046   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164   -1.1293    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849   -0.6706   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7578   -1.1111   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -0.1000   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    1.4574    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    1.3277    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    1.5805   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214    0.3871   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -1.0045    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019   -0.7466   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    1.5941    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233    2.3320   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    0.9364   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    0.8367    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -0.5807    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227    1.1394   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    0.8450    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2770    1.5443   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    0.1006   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    0.1074    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6500   -1.3359    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7255    0.7293   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2667   -0.6981   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5422   -0.7326    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0723   -2.1655    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6702   -1.5315   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1430   -0.0900   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4913   -1.7056    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477   -1.0050    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 17  1  0  0  0  0
  2 44  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  3  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54034613

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
130
24
134
10
29
61
108
89
106
55
49
15
18
83
124
59
75
64
118
56
145
60
87
82
36
112
22
3
143
92
21
79
41
104
30
93
51
73
5
38
142
132
13
33
37
110
85
35
16
102
90
26
109
74
127
144
128
44
4
11
32
19
114
68
20
54
42
58
101
67
117
27
62
2
40
78
34
66
84
116
81
9
48
86
70
91
99
28
7
88
63
23
120
69
131
46
14
50
129
139
77
52
95
126
133
65
111
122
39
119
140
107
17
138
80
100
25
105
113
57
141
115
8
97
47
136
53
43
121
31
125
72
71
96
45
76
98
103
135
123
12
94
137

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.3
10 0.14
11 0.06
17 0.66
19 0.1
2 -0.65
20 0.1
23 0.15
26 0.15
3 -0.57
4 -0.05
44 0.5
5 0.09
6 0.09
7 -0.19
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
033880B500000001

> <PUBCHEM_MMFF94_ENERGY>
7.1085

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12391516377874994613
106641 1 16774077388524677489
11463208 3 18272093743684512134
11638347 137 17632581530949301742
13073987 5 15769227037325996628
13885169 127 18411982421715424473
14123256 10 18040715870665833987
14251764 18 12607401083320565453
14251764 46 18410573993751941736
14344974 52 11819283282831100491
14729087 3 10159701287847387355
15461852 350 12396590645865692433
155225 1 9151181948674162519
15690457 1 18341893008993058935
15716309 27 17989204854167960533
18006028 8 18343302583274693417
1818759 1 18408610266560104123
20281389 69 11024112031820289210
20621476 66 10375865281725165889
20735858 18 17131835365284301405
21095086 128 18413670214702172479
21150785 3 15719110253601938794
21267235 1 18411420613716732869
21315763 28 18409731764020174661
22224240 67 15339116840414745613
23035841 295 18273496779922049765
232437 2 18343585153230434495
246663 6 18412265038815254127
33532 11 18412544280319780862
33684 2 18040433296319881345
4325135 7 17385723599733614871
5283156 175 18407761434624034045
5758199 1 12823296792872950933
59682541 35 17703787037365839210
636775 8 16009038324444592483
67123 10 18409449202426962796
8209 1 13912321287586105245

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
31.65
1.24
0.75
17.96
0.11
0
17.46
0.02
0.08
-0.08
-0.09
0.03
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.859

> <PUBCHEM_SHAPE_VOLUME>
219.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$