71492033
  -OEChem-04192414563D

 40 41  0     0  0  0  0  0  0999 V2000
   -2.6071   -1.5463   -0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368    0.1736   -0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092    1.3413   -0.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -2.9371   -0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -1.7336    1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    1.1021   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097    0.9477   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391   -0.0216    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010    0.5917    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718   -0.3330   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058    0.2818    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -0.8713    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685    2.0477   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    1.7858    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -0.1006   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991    1.0925   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402    2.0342    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -1.8713   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297   -1.1628    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287   -0.3956    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -0.7622    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1260    0.3370   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9691    2.0674   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    1.1159   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317   -0.0252   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674    0.9724    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354   -0.9904   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -0.0144    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288    1.0212    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2924    3.0343   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466    1.9186   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3585    2.0274   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    2.5319    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0442   -0.8742   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    2.9661    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -2.0778    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    0.5044   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7128    0.1865   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1866   -0.5973   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1509    0.7005   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71492033

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.23
10 0.08
11 -0.18
12 0.01
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.71
19 -0.15
2 -0.43
20 -0.14
21 0.71
22 0.28
29 0.15
3 -0.36
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.57
8 0.28
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 1 9 10 11 12 18 rings
6 9 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0442E1C100000001

> <PUBCHEM_MMFF94_ENERGY>
64.5505

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14273460297424849020
10411042 1 17837488923311046647
10429389 143 17603576401777454125
106641 1 17603873312702712433
10730089 173 18343303669357801560
12236239 1 18333728000816172050
12390115 104 17417255312938925657
12596602 18 17821447941380872859
12760667 363 9439401315547938369
13288520 33 9799692592914968147
13668630 136 13901905613814981196
13685833 64 12031786968361547560
14257110 125 18410855451765197474
15048467 5 18333449846397469372
15064981 194 18267600180477099368
15183329 4 18060143120332010800
15575132 122 18263078829924273309
15716309 27 9223229646389710416
15778101 99 18334016129409296130
17780758 139 7997697471858011142
18335252 98 18409454704459781099
19427546 20 18338796839820585815
19784866 240 12391510901548982338
20281389 69 17894909607973760076
20526848 3 18260833709264391324
21033648 29 16081645578440946935
21150785 3 18201718457257857477
21267235 1 17917419961775532247
21298829 104 18334581209113225676
21781055 127 17416973833414475394
22224240 67 15719392841033227922
2297311 6 16558747902097215945
23035841 295 9295285049551309653
23198884 109 18131073727599097236
23559900 14 17775277305189940432
3004659 81 18200592472312096650
335352 9 18201710757689783909
3472631 163 18410859880293101036
34797466 226 16486964124792753424
351380 3 10663818568425617148
4073 2 18040439914812484738
543368 44 18335422369704006504
5486654 2 18130499765729428119
9953998 17 13407078132565368796

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
21.04
2.2
0.97
33.27
0.52
0
-15.65
7.36
-0.01
0.16
-0.05
-0.04
-1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.148

> <PUBCHEM_SHAPE_VOLUME>
239.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$