64311750
  -OEChem-04192413593D

 37 39  0     1  0  0  0  0  0999 V2000
    2.6115    2.7493   -0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -2.0944    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -0.0223    0.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    2.1604    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    1.9744    0.3897 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2249    1.4286    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    0.5197    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -0.4261    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -0.9572    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    0.1219   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -1.7475   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -0.5516    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028   -1.1963   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -2.1286   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -0.1845   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -0.5352    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466    0.2157   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    0.1991   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174   -0.1515    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9420    0.6261   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.7612    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    3.2238    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    2.3566    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    1.6071    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    1.8074   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177    0.8494   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -2.5145   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    3.6807   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.4909   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -3.1573   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -0.1975   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675   -0.8167    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156    0.4805   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691   -0.1437    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5273   -0.2462   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4319    1.0914    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9556    1.3619   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64311750

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
5
8
3
6
13
1
12
4
7
11
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 0.14
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
5 0.42
6 0.3
7 -0.14
8 0.12
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
6 12 15 16 17 18 19 rings
6 3 4 5 6 7 8 rings
6 7 8 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03D551C600000002

> <PUBCHEM_MMFF94_ENERGY>
67.9126

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17096072590029001333
10906281 52 18341348738163436442
11471102 20 18412546513623224698
116883 192 18341335479272742196
11796584 16 17240204305439984906
12236239 1 17346598565128136275
12403259 415 18113340830025936451
12553582 1 18271816674884569998
12623949 98 17835275541694974515
12670546 56 17275101721677541657
12730499 353 18259987059446358659
13134695 92 18131064931290128592
13140716 1 18268428126176645826
15848700 24 18272653403227720934
15848702 151 18131074788271559175
16945 1 18410301328407224584
17349148 13 16559031584496881223
17357779 13 18337950099860545492
17818456 19 16771285582283027777
1813 80 17845385349142384318
18186145 218 18334007302744860291
18222031 100 17917149399498701038
18335252 114 18129370515938596469
192875 21 17917996074601117969
200 152 17846497010884396099
20612939 158 18413110571398886932
20626108 58 15984237747487202437
20645477 70 18413389847441889414
20832881 197 18339079276653095346
21033648 29 18114172043436673581
21285901 2 18261110708325718726
21641784 216 18191046546656194060
221357 26 18339916027110061853
22289505 5 18338793425231453524
23175994 123 18336837385334398926
23402539 116 18198908007301809138
23557571 272 17604438521334132185
23559900 14 18410576219183291664
25 1 18410289250320995170
2748010 2 18051702341248273770
3060560 45 18273497858201960758
34934 24 18342451586970531154
3524813 1 18113892736927428023
4072396 5 18338784672863389058
46194498 28 18334012800150214005
474 4 18340203089274403721
495365 180 18059001912708369752
5281201 14 18334858311838959749
59682541 52 18271790295442962413
633830 44 18261946419115359655
7399639 24 17331118806770703617
7471813 234 17632854209527113200
7495541 125 18040723588221177906
9971528 1 18131628968101942730
9981440 41 17052147375139945433

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
10.23
2.2
1.13
8.64
0.78
0.02
-0.48
2.69
-2.99
-0.11
0.86
0.03
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.899

> <PUBCHEM_SHAPE_VOLUME>
214.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$