63402827
  -OEChem-04232405093D

 44 43  0     1  0  0  0  0  0999 V2000
    1.9256   -0.1406    2.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -2.0459    1.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    0.0310   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    0.8442   -0.2314 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5862    1.1819    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -0.0065    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -0.8279   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.6417   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    2.1423   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -0.4508    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -0.8520    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -0.0933   -2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937   -0.3600   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    3.1224    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -1.3718   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899   -1.8148   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    0.2771   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779    1.6024    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    1.9998   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -0.9215    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    0.5360    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -1.3409   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.6549   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    1.2693    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    1.3217   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321    1.8924   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    2.6572   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -0.9798    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    0.4277    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -0.7725   -3.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    0.7747   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    0.2455   -3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0542    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503    0.1717   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -0.9386   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    3.4605    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    4.0081    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535    2.6828    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -2.2593   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -0.8619   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539   -0.9523   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -2.4685   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -2.3666    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -0.7004    3.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 44  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63402827

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.66
2 -0.57
3 0.06
44 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 12 hydrophobe
1 13 hydrophobe
1 14 hydrophobe
1 16 hydrophobe
1 2 acceptor
3 1 2 11 anion
5 4 6 9 10 15 hydrophobe
6 3 4 5 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
03C7734B00000001

> <PUBCHEM_MMFF94_ENERGY>
28.1152

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.76

> <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 17559690455199001647
12553582 1 18336542811387937211
14115302 16 17604157046299749935
14252887 29 18058181677192375415
14787075 74 18119527884755578828
15757776 16 18337668736700573375
16945 1 18272369797926184612
200 152 18113896082912789991
20369508 70 18119796157440554567
20645477 70 17838331140843597255
20711985 344 18267322966561308645
21041028 32 14836133160451181786
21501502 16 18115584821019385024
22344851 262 17096947775483368412
23402539 116 18410013247201139518
23419403 2 16958663421812359224
23493267 7 17985832523388771608
23557571 272 18342461426434534333
23598291 2 17460027375382967810
25 1 11963654647745643453
3286 77 16917353674787548962
568465 68 16056890147267024518
57100710 210 18341891866246980350
81228 2 18339656546708275273

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.43
2.34
1.76
2.75
1.73
0.43
-3.4
0.5
2.44
-0.11
-1.16
-0.48
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.797

> <PUBCHEM_SHAPE_VOLUME>
198.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$