71221880
  -OEChem-04262423203D

 51 51  0     1  0  0  0  0  0999 V2000
    1.1380   -0.8368    0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    1.1575   -0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    0.0557    2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    0.9410   -2.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -3.1745   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -3.2805   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -2.1279    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -4.5347    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -2.7622   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -3.6808   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    0.3884    0.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8924   -0.2648    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    0.4999   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -0.4020    1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305    0.1684    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597    0.4874   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    1.4594    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577    2.0007   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    1.3217   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    2.1327    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.2154   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    3.3474    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    3.8887   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -2.3210   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -4.0117   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -2.0846    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -2.4075    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -4.8411    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -5.3199   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -4.4945    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -1.8118   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -3.5167   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -2.6520   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -4.6613    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -2.9470    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -3.7400   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    1.4007    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301   -1.2971    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211   -0.3174    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    1.0877   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -0.4974   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787    0.0859    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -0.4755    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.4188    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812    1.5421   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    0.4268   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570    0.0520   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251    1.7206    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    3.6492   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878    3.8715    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562    4.8345   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71221880

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
13 0.28
15 0.63
17 0.09
18 0.09
19 0.63
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.57
4 -0.57
48 0.15
49 0.15
50 0.15
51 0.15
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 14 hydrophobe
1 16 hydrophobe
1 3 acceptor
1 4 acceptor
3 5 8 9 hydrophobe
6 17 18 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
043EC27800000001

> <PUBCHEM_MMFF94_ENERGY>
59.4612

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
12788726 201 17181663866344759251
133893 2 18199488613833876315
13533116 47 18272367560833616993
13540713 5 17177416951761103872
14617773 55 17108741493600887104
17138139 8 17267190933722895815
20600515 1 17196025743240912821
20645477 70 18334287678769177317
22620623 9 17257963883313071452
23557571 272 17330837916321618622
23559900 14 18337665305470181217
25147074 1 17104514941319616580
3060560 45 18409729590455181164
35225 105 17484522596338314779
6438718 38 17255144743629900225
6443956 14 18265336101699892701
81228 2 17114074691973559952
8272917 22 18410290320454024341
84936 31 18341609317417591177

> <PUBCHEM_SHAPE_MULTIPOLES>
449.85
6.61
6.05
1.62
11.87
5.44
0.2
-3.28
0.56
-7.69
-1.61
0.22
-0.12
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
906.378

> <PUBCHEM_SHAPE_VOLUME>
264.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$