68051268
  -OEChem-04242401373D

 58 62  0     0  0  0  0  0  0999 V2000
    8.0850    1.2575   -0.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    2.2558    1.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4988    0.0539   -0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -1.7094    0.1813 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8122    2.7259    1.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -1.7455   -0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -3.3438    0.8832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8994    1.2596   -0.6570 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -0.4848   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -0.0171   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    1.1952    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    2.0033    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944    0.7424    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -2.1651    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7822    0.8545   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285   -1.3351   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    0.2903   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -0.3330   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251    0.1033   -1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -0.1577   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    1.8045    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -2.6846    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -3.6691    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -0.9584   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    0.2801    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329   -1.4117   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178    0.6118    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    1.0650    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803   -0.6268   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9133    1.4310    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1314    2.0147   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2303    1.3245    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5279   -0.6311    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020    2.7316    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943    1.3371    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    0.9892    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428    1.2520   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -0.9222   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143   -0.1497   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    0.5113   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5287    3.4800    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0162    0.9800    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732    2.3461    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709   -2.5989    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -2.7491   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -4.5978    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    0.6510    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950   -2.3780   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    2.0255    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071   -1.0323   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4149    2.1001   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9515    3.0184   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7475    0.6163   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1384    1.9376    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9249    1.1928    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6922   -1.5961   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4608   -0.0600    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316   -0.8099    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 30  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 41  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  6 45  1  0  0  0  0
  7 14  2  0  0  0  0
  7 23  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68051268

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.36
10 0.03
11 -0.14
12 0.41
13 -0.15
14 0.14
15 0.08
16 0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.55
22 -0.3
23 0.08
24 0.1
25 -0.15
26 -0.15
27 0.09
28 -0.15
29 -0.15
3 -0.56
30 0.54
31 0.3
32 0.28
33 0.28
36 0.15
37 0.15
38 0.15
39 0.15
4 0.33
40 0.15
41 0.36
44 0.15
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.9
50 0.15
53 0.37
6 -0.6
7 -0.57
8 -0.73
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
1 8 donor
3 4 7 14 cation
5 4 7 14 22 23 rings
6 1 5 11 12 15 21 rings
6 10 11 13 15 18 19 rings
6 24 25 26 27 28 29 rings
6 4 9 14 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
5

> <PUBCHEM_CONFORMER_ID>
040E614400000001

> <PUBCHEM_MMFF94_ENERGY>
105.0848

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.194

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967814938161106089
10006869 2 18340198593129310548
10162869 55 17967534606278673383
10209105 3 9222970156908100089
10577160 183 12901547975788615545
11297750 10 17026551462359524462
11409948 41 15482129176634148284
12047536 79 17024573517532433849
12120059 9 14779553392446509937
12373685 5 17022619793440501939
12592606 108 9655579617237925503
12758862 56 9439395814575476141
12838862 33 18335128796031601437
13008946 335 17894351077394546410
13530399 1 18129105520936524273
13540713 4 17170379720169274270
13673619 4 11959728257368606467
14394314 77 18411704262110893577
14556957 393 14332585478694243210
15183329 4 16415488142741768714
15289351 153 18343018849065726384
15320294 125 11819277775955261665
1577012 14 18412257308407248503
15840311 113 18335985281430068414
15890870 6 18408887360812850968
1754911 235 17988922263359927453
1818759 1 10303812094714171565
20105231 36 11455886980258950885
20505436 4 18343013398278331735
20511986 3 18410003317479662647
20554085 129 18408880750789020018
21424621 283 18411420644308829842
21781055 127 18261122864286043372
21867018 265 16558741365341627901
24893992 56 18412260666127123067
25269216 80 17203030990236606183
3411729 13 18260266322552062466
3918712 181 18411975888938649704
4073 2 17894639141241439843
4149490 64 18113900421110081699
4516262 110 18408881819771802391
45377200 153 16558457691806119375
4874694 18 17749108894886004155
5080951 261 15864354705573250691
5104073 3 18113901541822122371
5385378 56 18187081729153595410
57527293 21 15285932424019647222
5758199 1 18408323293750629614
5937810 71 17632022940936897217
59682541 52 16630812093473578396
9663363 56 10952053338713890902

> <PUBCHEM_SHAPE_MULTIPOLES>
636.61
30.85
3.03
1.2
43.48
2.01
-0.08
-24.91
-0.5
-2.63
1.42
-1.71
-0.15
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1398.318

> <PUBCHEM_SHAPE_VOLUME>
341.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$