2083
  -OEChem-05122405083D

 38 38  0     1  0  0  0  0  0999 V2000
    0.4165    2.7067   -1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -1.0609    1.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.7456   -2.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    0.0320    0.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -0.8535    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.9127   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    1.8442   -0.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7126   -1.7668    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -1.6928   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954   -0.0083   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    1.0629    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381    0.1863   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138    1.2418    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.5340   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -0.3663    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    0.5216    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -1.4800   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348    1.5711   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.3822   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    0.5864    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    2.4876    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306   -1.1871    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -2.4562    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -2.3715    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -1.1372   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -2.1403   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -2.5233   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    0.5030   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816   -0.6482   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    0.7396    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    0.0632   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    1.9298    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    3.2081   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    0.6569    2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -1.8665   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -2.3491   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364   -1.3525    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -1.3589   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2083

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
11 -0.14
12 -0.15
13 -0.15
14 -0.14
15 0.08
16 -0.15
17 0.42
2 -0.53
20 0.36
3 -0.68
31 0.15
32 0.15
33 0.4
34 0.15
37 0.45
38 0.4
4 -0.9
5 0.27
6 0.27
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 donor
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
4 5 8 9 10 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000082300000003

> <PUBCHEM_MMFF94_ENERGY>
39.2831

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15841268164649105330
11127187 94 17095243609637520299
11137873 295 17967251996607611451
11578080 2 18129358510476648705
11725454 13 15193036662041480441
12251169 10 17418102000583384688
12363563 72 18113897139601351962
12553582 1 18410296908659309446
12633257 1 16199876072365972674
12824470 246 18129371782262579487
13083527 12 14977958169201852397
13296909 8 16845287233327799269
14123260 362 8718537329108230994
14289901 80 17489871518675585026
15295992 7 8358246082185326262
15375462 189 18342744043819739864
15534591 1 11674876658831658781
1813 80 18337971029235906212
18186145 218 16443057305259155637
18915476 22 17824825791441547613
19107657 9 9295281781355517050
200 152 18040433270397148802
20361792 2 18334020479709929092
20442098 301 17988366970821205806
20645477 70 18264198274267780327
20671657 53 18259980487507728293
20871999 31 15357696409576109535
21475661 188 13540527920223136011
21650355 55 17203888565554763913
21731516 1 18262242118907690514
22112679 90 17560249144756004433
22445834 79 18130518469488946120
23114952 82 16589164889982579420
232386 152 17703519886131466701
23402539 116 18114185190610686690
23419403 2 17198779147821501049
23526113 38 17676750050718152356
27216 239 13829839206192977555
3086196 2 17060329734615331563
4072396 5 17702410419676789235
449060 23 18343867693137468910
5161694 15 15936406706751095694
5262128 65 13985248586616034406
6049 1 17023465377753236293
81228 2 17897155824066781676
90316 7 17203618077199543641

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
7.54
2.05
1.7
3.85
0.39
0.13
-4.43
0.84
0.17
-0.61
-1.07
-0.06
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.576

> <PUBCHEM_SHAPE_VOLUME>
192.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$