71571534
  -OEChem-04262415513D

 41 43  0     0  0  0  0  0  0999 V2000
    1.3667    1.9847    1.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608   -2.8357    1.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694   -1.6873   -0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    2.3818   -0.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    0.3418    1.8928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    1.3478   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    0.7113   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    0.2955   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    1.4839   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    2.0051   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -0.0918   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198    0.8039   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -1.0227   -1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -0.1572   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818   -1.1207    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    2.9304    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -0.3978    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    1.1378    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193   -0.8939   -1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941   -1.4303    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838   -1.8844    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713   -1.8193   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -2.0829    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    1.0981   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    2.5474   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    3.2832   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106   -0.6088   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749    0.5739   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -0.9612   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -1.7313   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -1.4355   -2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -0.6116    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -1.8399    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    2.4444    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    3.2463   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    3.8289    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -0.7026   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985   -1.6335    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -2.3980   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -2.8471    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9063   -3.3314    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71571534

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.33
11 0.18
12 -0.12
13 0.18
14 0.01
15 0.06
16 0.18
17 0.42
18 0.77
19 -0.15
2 -0.65
20 -0.14
21 0.66
22 -0.15
23 -0.15
26 0.27
3 -0.57
37 0.15
38 0.15
39 0.15
4 0.03
40 0.15
41 0.5
5 -0.66
6 -0.33
7 -0.18
8 -0.18
9 0.32

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
1 5 donor
3 2 3 21 anion
5 4 6 7 8 10 rings
5 5 12 14 17 18 rings
6 14 17 19 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
19

> <PUBCHEM_CONFORMER_ID>
0444184E00000008

> <PUBCHEM_MMFF94_ENERGY>
29.3915

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.03

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18041278854752979259
11545043 162 18271805674919053708
11640471 11 12607394499341409644
11796584 16 18047749304894268374
11961588 58 9079115515039313945
12422481 6 17775295962818284487
12633257 1 17845116024865596105
12969540 114 12757155683699017483
13383661 66 16807888535131408027
13965767 371 13470416534674845264
14251740 57 18266463294307872099
14251764 30 18338805507402218694
14420673 8 17982172219215725054
15238133 3 14405188408560604066
15295992 7 17202756008438680129
15664445 248 16589716887753598101
17804303 29 18272084938241191676
1813 80 17967810591485385077
193927 3 18333735740721551831
23503958 8 18335700503222482833
23559900 14 18333726944744847285
238 59 13912599446763693664
312423 11 18334304174963445884
465052 167 18335991964394113983
5104073 3 18271802385343682560
57724786 102 14764055809948541010
7970288 3 18187081745579454506
960060 61 15357688721563706607

> <PUBCHEM_SHAPE_MULTIPOLES>
445.76
11.52
2.92
1.61
4.14
0.1
-0.21
-10.61
-2.32
3.18
-0.67
-1.04
-0.14
1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.585

> <PUBCHEM_SHAPE_VOLUME>
245.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$