73242172
  -OEChem-06042102523D

 52 51  0     1  0  0  0  0  0999 V2000
    0.0813    1.7876   -1.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    2.3058   -3.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -2.5757   -0.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995   -1.4702   -1.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    1.6291    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    2.8832   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    1.6701    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    2.8321   -0.9691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9641    0.4303    2.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -2.5187   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814   -2.0579   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    2.6809   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002    0.4872    3.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -2.0480    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -2.5610   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -2.5665    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    1.6742    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -0.6048    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -1.9226    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    1.5446    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    0.5407    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -2.1405   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.7454   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216    1.4917    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    3.7679    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567    2.9857   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    2.5621    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919    1.7779    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    3.7864   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    0.3458    3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -0.4697    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -2.1708   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426   -3.6157   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -0.9623   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -2.3928   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    3.4764    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    0.5357    2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    1.3636    3.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339   -0.4064    3.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -2.4145    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -0.9601    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464   -2.1699    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -3.6557   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -3.5239    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    0.9039   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756   -0.5451   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793   -0.5848   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799   -2.3697    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    2.3323    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    0.5592    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112    1.7545   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -2.2917   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2 51  1  0  0  0  0
  3 22  1  0  0  0  0
  3 52  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  2  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 22  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73242172

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.28
12 -0.29
14 0.14
15 0.06
16 -0.29
17 -0.15
18 0.28
19 -0.29
2 -0.4
20 -0.15
21 -0.29
22 0.66
3 -0.65
36 0.15
4 -0.57
44 0.15
45 0.15
48 0.15
49 0.15
50 0.15
51 0.4
52 0.5
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 22 anion
4 5 6 7 9 hydrophobe
5 10 11 14 15 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
045D963C00000001

> <PUBCHEM_MMFF94_ENERGY>
13.2867

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18342458183312115824
12422481 6 18270978864151197091
12539773 59 16697199372017265436
12633257 1 18059295349121254058
12788726 201 17124264330485340625
1361 2 17547556099178916957
14251757 17 17826755314115110191
14295343 760 16011290244074978387
14464042 87 17987797548579085203
20261772 1 18341057307062390714
20765182 20 17980230520139930857
2818148 4 18411703145629931846
35225 105 17274807031065530865
469060 322 18187072997199752264
5282274 181 18200605691413643170
6438718 38 17917985053936816294
7064713 232 17917438579388012163

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
7.55
4.61
2.36
1.34
0.38
0.14
2.32
-5.25
-0.65
1.7
-2.93
-0.83
-1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
808.687

> <PUBCHEM_SHAPE_VOLUME>
264.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
