70801940
  -OEChem-04182406033D

 55 55  0     1  0  0  0  0  0999 V2000
    2.6850   -2.4480    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913   -1.6707   -1.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    3.1719   -0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    2.5486   -0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229    0.9358   -1.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -0.5517    1.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    0.6869   -1.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922   -1.2601   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -3.0719    0.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2364   -4.0445   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294    0.2793   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755    0.9929    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -1.9938   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9750   -1.6685    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -3.7938    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742   -0.6710    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    1.7466   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -3.3534   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    0.8420    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    2.4311    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    0.9236    1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -1.1781    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    2.3619    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    1.6080    2.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    2.7289   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    3.1358   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    1.3124   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -2.3235    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   -4.8300   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564   -4.5324   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -1.8234    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -1.6771   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -3.0743   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8797   -1.1177    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848   -1.4771    1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031   -2.7333    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -4.5314    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -3.0896    2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -4.3050    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   -1.1600   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   -0.9645    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    1.8025   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -2.5493   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -4.0718   -2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -2.9259   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    1.1631    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.3316    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650    0.3522    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571   -1.2997   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362    2.8927    2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    1.6361   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290    3.1909   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    1.5558    3.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    4.2206   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    2.8701   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 49  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  2  0  0  0  0
  6 22  2  0  0  0  0
  7 27  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 21  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 27  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70801940

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
11 0.42
12 0.09
16 0.06
17 -0.15
19 0.06
2 -0.68
20 0.08
21 -0.15
22 0.66
23 -0.15
24 -0.15
25 0.28
26 0.28
27 0.66
3 -0.36
4 -0.43
42 0.15
48 0.15
49 0.4
5 -0.57
50 0.15
53 0.15
6 -0.57
7 -0.57
8 0.34
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 18 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 8 13 14 hydrophobe
6 12 17 20 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
04385A1400000001

> <PUBCHEM_MMFF94_ENERGY>
59.7855

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.681

> <PUBCHEM_SHAPE_FINGERPRINT>
11118852 30 18341894078360625518
12156800 1 17189793071558761976
12539773 59 18059849515903523517
12596599 1 18127701435031469896
13122387 1 16968015537190388422
14117953 113 18121206598023195030
15297060 5 17989495129691176522
161222 619 18046657695869700499
17138139 8 17767961296214919180
20764821 26 16318931582178834926
20775530 9 17980193093768805466
21315764 371 18130783495078913376
22113638 7 18193267718624742532
238 59 17895201059827449840
238918 7 15681657954086734569
35225 105 17395326918784404614
392239 28 17845073225263153976
445580 102 18191595352802131147
445580 8 18130507543208644735
463206 1 18336265738283173961
6287921 2 18128268787205258178

> <PUBCHEM_SHAPE_MULTIPOLES>
514.56
8.41
5.38
2
3.42
2.99
0.24
1.5
-1.14
-3.02
-0.79
0.23
-0.05
-1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1039.646

> <PUBCHEM_SHAPE_VOLUME>
300

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$