60091587
  -OEChem-04262412173D

 43 43  0     1  0  0  0  0  0999 V2000
   -2.1757    2.3861    1.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -1.7793    1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -3.5814    1.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    1.7347    0.9315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1953    1.0125    0.6639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0857    2.2545   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711    0.7899   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    3.2268    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    0.3483   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    2.8722    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105   -0.9307   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    1.4581    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    1.1391   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820   -2.0873   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -1.3181   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -1.6713   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315   -0.0984   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -2.9360   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -2.8198    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    1.4678    1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.2592    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    1.4102   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.7809   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    1.7068   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091    0.0752   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    4.2759    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588    1.1268   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615    3.6475    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694   -1.1525   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    0.7572    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    1.3586    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    1.9502   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -2.7482    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652   -1.8166   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327   -2.6620   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594   -1.2122    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -2.1579   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -1.8071   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -0.8292   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -0.2395   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -3.7926   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928   -3.1602   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -1.7127    2.3626 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 19  1  0  0  0  0
  2 43  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60091587

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.3
10 -0.29
11 -0.29
12 0.28
13 -0.29
14 0.14
15 0.14
17 -0.29
18 0.06
19 0.66
2 -0.65
20 0.1
21 0.1
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
32 0.15
4 -0.05
40 0.15
43 0.5
5 -0.05
6 0.23
7 0.23
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 19 anion
4 15 16 17 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0394ECC300000001

> <PUBCHEM_MMFF94_ENERGY>
18.1594

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17977949317096453886
12400797 292 18343023255026983867
12553582 1 17981046306270323855
12596599 1 17487076465480791660
14178342 30 18200305524956272520
14251711 518 17328037468557626576
14251745 187 18341618143754674072
14251757 17 18195246839481236939
14931854 50 18412267267539297877
15003188 8 14597423018371851979
17492 54 18335150825161228492
19026451 147 18192696874506172027
20567600 347 18187916339576787483
23557571 272 17410193033146102746
23596394 208 18263622057856805269
238 59 18411708711427116256
2871803 45 18342458149058230013
3323516 105 18339360876626845717
4283 87 18272082816658852565
463206 1 18266183829043117880

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
7.02
4.66
1.39
5.92
1.41
0.25
-0.12
-3.14
-1.99
1.78
-0.32
0.79
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.08

> <PUBCHEM_SHAPE_VOLUME>
226

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$