68051178
  -OEChem-04242416453D

 54 58  0     0  0  0  0  0  0999 V2000
    7.2415    1.4418   -0.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4190    0.8162    1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -1.7751    0.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485    2.7083    1.3336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -1.8881   -0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -3.5089    0.5953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758    2.1010   -0.3663 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -0.4898   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    0.0256   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888    1.1957    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    1.9103    1.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    0.6978    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -2.2778    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9525    0.9876   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -1.4330   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    0.2990   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985   -0.1577   -1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055    0.3240   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -0.1967   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8285    1.8881    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -2.7756    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -3.8210    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -1.1496   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.0227    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -1.5853   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255    0.3235    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231    0.7591    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599   -0.8489   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7425    1.0921    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2693    2.9224   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468    2.3924   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    2.5769    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    1.1753    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    0.8411    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    1.3063   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -0.6779   -2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    0.1744   -2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    0.4907   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    3.5107    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2003    1.0160    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7079    2.4836    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -2.6635    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -2.8942   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -4.7848    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.3745    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -2.4967   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    1.6673    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4912   -1.1972   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9696    3.9712   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8313    2.6419    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9042    2.7847   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8571    2.2564   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3615    1.7632   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9243    3.4366   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 29  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 39  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  5 43  1  0  0  0  0
  6 13  2  0  0  0  0
  6 22  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68051178

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.36
10 -0.14
11 0.41
12 -0.15
13 0.14
14 0.08
15 0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.55
21 -0.3
22 0.08
23 0.1
24 -0.15
25 -0.15
26 0.09
27 -0.15
28 -0.15
29 0.54
3 0.33
30 0.3
31 0.3
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.36
4 -0.9
42 0.15
43 0.4
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.6
6 -0.57
7 -0.66
8 -0.06
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
3 3 6 13 cation
5 3 6 13 21 22 rings
6 1 4 10 11 14 20 rings
6 23 24 25 26 27 28 rings
6 3 8 13 15 16 19 rings
6 9 10 12 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
040E60EA00000001

> <PUBCHEM_MMFF94_ENERGY>
109.8781

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.044

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186522094830166745
10006869 2 18269548360625959788
10740516 88 11531031925105824624
10883706 89 16589411008862147752
10906281 52 17604162487717313663
11297750 10 17172356595179937062
12013929 29 17840028434557369721
12166972 35 12679464196702660050
12838862 33 18410000040536049949
13540713 4 17460302257606355303
13540713 5 18339341025104712375
13668630 136 10087639282545893053
13673619 4 11527943452951094499
13782708 43 11959720569709202381
14118638 360 18410567397759043407
14294032 229 18187357766226547030
14394314 77 18413111645921894241
14556957 393 13901085447229539466
14739800 52 18272642442191789346
14790565 3 18115600390207508564
14931854 50 17775289352241084752
15289351 153 18272368629927111048
1577012 14 18413103961834640967
16994733 274 17774994739370429968
20105231 36 15213016047581728024
20505436 4 18273214192929488463
20511986 3 18411974742160606839
20554085 129 18272080617968283386
21033648 144 18408318870546667191
21033648 29 18333169479121479286
21298829 104 18408887313525870037
21424621 283 18412263973658375866
21781055 127 18259993674249616204
22224240 67 18334857250839527938
23559900 14 17132113550664294195
23569943 247 9005690188339895636
23576562 1 14045444692205256289
24771293 8 18337951315695253052
3411729 13 18260548887864903810
3504750 166 11674878905954005979
3918712 181 18342733035814149944
406291 66 8718822081540952017
4093350 32 18260546684989715194
4516262 110 18410851049814148631
5104073 3 18186520991008326163
5385378 56 18260829280889690002
54039377 194 8790880796375245393
57527293 21 15719685362750947070
5758199 1 18410294735020807235
5937810 71 17632304424577369545
59682541 52 16415485935028332550
6695519 79 18119560724450448627
6697151 62 17249463112659243943
9896288 288 17970070156585274002
9962374 69 7925330902157376633
999808 66 8214141872194162445

> <PUBCHEM_SHAPE_MULTIPOLES>
601.32
23.63
3.54
1.32
12.41
1.99
-0.07
-26.98
1.98
-0.05
0.85
-0.94
-0.52
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1332.964

> <PUBCHEM_SHAPE_VOLUME>
320.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$