71096593
  -OEChem-04232418573D

 37 38  0     0  0  0  0  0  0999 V2000
    1.4479   -2.6403    0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -1.9639   -0.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    1.8049   -0.4188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -1.7905    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -2.6499   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -0.5300    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269   -1.2148   -1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -2.0192   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    0.6373    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -0.1184   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -0.5312    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    1.7677   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    1.1542   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.3660   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944    0.6514   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    3.0383   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    2.1794    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248    0.6590    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    1.9319    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -2.3792    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104   -1.5233    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -3.5690    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -2.9348   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -1.4191   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -0.8005   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.9227   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223    0.6648    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5642   -1.4243    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    1.3595   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784   -1.3535   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344    0.7031   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    3.3202    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    3.8591   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    2.9227   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    3.1703    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    0.4663    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    2.7300    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  3 15  1  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
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71096593

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.14
11 -0.15
12 0.17
13 -0.15
14 -0.15
15 0.16
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.73
24 0.37
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
4 0.14
5 0.3
6 -0.14
7 0.2
8 0.57
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 acceptor
6 10 13 14 17 18 19 rings
6 3 6 9 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043CD91100000001

> <PUBCHEM_MMFF94_ENERGY>
39.1998

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411138060665956911
10646746 165 18409452500914223918
10759866 29 18115315608739222468
10871710 139 16971398219210337892
11370993 70 18410852148708616941
11615756 56 18411143523600574332
12035758 1 18117298019941002075
12077114 3 18409731802516196018
12596602 18 16878224294012757720
12633257 1 18265054630728284952
13402501 40 18412824702686664625
14251764 3 17631711860069529112
14251764 38 18412547612998254688
14466204 15 18337947897201536882
14790565 3 17764873486399575177
14957384 54 18335689581542473442
15256400 18 18410853248932147930
20715895 44 18262511482261866597
21524375 3 18271810154797206094
22749437 52 18411705382695846256
23227448 37 18270961357590191663
23559900 14 18269272361585027326
3187 122 17896889952869047091
351380 180 18411697690472456298
3524813 1 18343020012332086824
5262128 65 17342394990130167423
526903 126 18338519638752494225
6328613 192 18335429006546901980
9709674 26 18412832369250241151
9981440 41 18334853926735756467

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
8.9
3.36
0.92
1.62
0.04
0.01
-4.1
-0.87
-0.64
-0.02
0.21
0.22
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
785.764

> <PUBCHEM_SHAPE_VOLUME>
210.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$