162184
  -OEChem-05102423463D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.2623   -0.4099    0.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -0.2575   -1.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   -0.5863    1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -0.3150    0.0785 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7742    0.9402    0.5576 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8073   -1.5869    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    0.9744   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -1.5567   -0.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9737   -0.2997    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    2.2436    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -0.2939   -0.2975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5164   -0.7656   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -2.8156    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709    3.4363    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    2.4025   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707   -1.1098    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    0.8838    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -2.4689    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -1.7137    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724    1.8135    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.0695   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   -1.5376   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.2550   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -0.3467    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    2.2276    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    0.7668   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597   -1.8579   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -0.3778   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -2.8089   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -2.8948    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -3.7137   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    3.6824    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    4.3281    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    3.2671    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.1899   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005    3.4530   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    1.8635   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -2.1538    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -1.0686   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -1.1282    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162184

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
11 0.28
12 0.28
16 0.28
2 -0.56
3 -0.68
4 0.56
40 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
3 10 14 15 hydrophobe
5 1 2 4 11 12 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0002798800000001

> <PUBCHEM_MMFF94_ENERGY>
45.4633

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18050564337506490396
10980938 120 18339358685776825642
11086676 242 18272937089574447682
11357001 24 17907574731604959946
12326174 3 17972570424413712496
12423570 1 10752593278764866484
13132413 78 18343871012915417985
13134695 92 18341887489965566293
13140716 1 17979067520284596384
14178342 30 17984402303437209530
14817 1 12145400917292102396
15490181 8 17261580194141392512
15501101 241 18187646954880092127
15906896 17 17477472119389441236
16945 1 18270386321334808148
17357990 137 17416150445191395561
19021347 4 17259332796505584056
19765921 60 17268074966334801409
20559304 39 18269844258145113433
20588541 1 18261672687732691906
20871998 184 17842269260180149382
21041028 32 18340491066989979545
21061003 4 18335977627476437211
21296965 67 18337388244944319418
21524375 3 17481711170912831581
2255824 54 18196933502891586101
22802520 49 18189879951211054052
2334 1 18411132507067449800
23419403 2 15736188912361799364
23526113 38 17897978340178098895
23559900 14 17190088333950970634
23598291 2 17844243145339109045
25 1 18122064466412219324
2748010 2 18196913514493754580
305870 269 17908417309767979505
3071541 236 17399779515653918770
4175511 71 18342466910970458817
54173680 148 17834674898986295570
6992083 37 17989197136423076559
7364860 26 18196371635444061697
77492 1 17703505592675568967
81228 2 17977936887271000344
84936 182 17627792247061363385

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
4.68
3.23
1.14
2.57
2.41
0.28
-3.86
-1.14
-1.81
-0.35
0.6
0.18
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.563

> <PUBCHEM_SHAPE_VOLUME>
181.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$