71281542
  -OEChem-04262407493D

 35 35  0     1  0  0  0  0  0999 V2000
   -2.1650   -1.1804   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    2.0784   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    2.4468    0.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -2.6464   -0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -1.0614    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    0.4311   -1.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -0.4612    0.3731 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -0.7013   -0.3996 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -0.2908   -0.1957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4535    1.0946    0.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9270    1.2279   -0.2373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7349    0.0382    0.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8412   -1.3995    0.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1861    0.0738   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -0.0806   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256   -0.3847    0.5250 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1995    0.8155    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -0.3683   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    1.3074    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138    1.3001   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    0.0153    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -1.4555    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -0.8143    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    0.9754    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    0.0262   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    1.9115   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    2.3752    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -3.3389    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -1.2554    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -1.0199    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    1.7073    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009    0.6149    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896    1.0590    2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -1.5559   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625   -0.8975    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71281542

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.57
16 0.33
2 -0.68
23 0.37
26 0.4
27 0.4
28 0.4
3 -0.68
30 0.4
34 0.36
35 0.36
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 -0.99
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
6 1 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
043FAB8600000001

> <PUBCHEM_MMFF94_ENERGY>
29.3325

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.112

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18409448072570729229
11401426 45 18411411817908112071
12236239 1 17676206866720840838
12251169 10 18410285952350685696
13140716 1 18194406808545164339
13581323 91 18409164403034489870
13690532 89 18334577957932881615
13862211 1 18409444817313118643
14115302 16 17894917377036816102
14614273 12 18115865201059237533
14993402 34 18333452044951174719
15042514 8 18337956813084813699
16945 1 18410865369013352599
17846911 113 18411696590865928539
18186145 218 17917716743071485608
18522853 276 18408602569487975777
200 152 15574711391547332697
20028762 73 17985270918325500183
20510252 161 18273213062703697433
20528008 55 18272927245825883770
20645476 183 17459771386716123166
20645477 56 18343012333331137442
20645477 70 14273724132765173168
21029758 27 18186526522556398493
21267235 1 18335430053738154594
23402539 116 18341604928140421455
23463225 33 18260829246112765274
23532345 42 18408597076446441360
23557571 272 18272939301904831948
23559900 14 18343022220667664540
2748010 2 18121790422029306039
43471831 8 18262514775916278675
5104073 3 18339641114384132402
5374978 207 18409444821470578896
537710 114 18334299785638445573
69090 78 18059850683876457598
77492 1 17675928690220952316

> <PUBCHEM_SHAPE_MULTIPOLES>
304.67
8.53
1.95
0.88
2.83
0.09
0.01
-0.74
1.16
-1.15
-0.03
0.8
0.15
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.05

> <PUBCHEM_SHAPE_VOLUME>
177.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$