70602320
  -OEChem-05092411433D

 39 41  0     1  0  0  0  0  0999 V2000
    2.0409   -0.5055   -0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    1.0447    2.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    1.1585    1.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803   -3.0057   -0.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206    1.2876   -2.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -0.3727   -0.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    1.5792   -0.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -1.6403   -1.2125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    0.9421    1.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    0.3237    1.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   -1.3745   -0.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    0.1934    0.0346 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4080    0.0015    1.5099 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9184   -0.1242    1.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1286   -0.8849    0.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0859   -2.3972    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473    0.0035    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -1.3621   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -0.7941   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    2.0068   -1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254   -0.6084    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    3.4981   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    1.0306    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -0.9409    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -0.6208    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -0.5948   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    2.2678    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -2.7342    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -2.7318    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.0656    2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    1.0147    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089   -1.8450   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -3.9679   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    3.8385   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708    3.7629   -2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    3.9931   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036    1.7677    2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668   -2.0709   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135   -1.2210   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 17  2  0  0  0  0
  9 23  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 21  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70602320

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
11
20
3
22
9
7
10
13
21
5
4
19
15
17
18
12
14
2
16
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.62
11 -0.9
12 0.84
13 0.28
14 0.28
15 0.28
16 0.28
17 0.11
18 0.04
19 0.23
2 -0.68
20 0.57
21 0.41
22 0.06
23 0.47
27 0.37
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
37 0.15
38 0.4
39 0.4
4 -0.68
5 -0.57
6 0.05
7 -0.73
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 11 cation
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
3 6 8 18 cation
3 6 9 17 cation
3 9 10 23 cation
5 1 12 13 14 15 rings
5 6 8 17 18 19 rings
6 9 10 17 19 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
04354E5000000001

> <PUBCHEM_MMFF94_ENERGY>
57.8507

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.898

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18195788714178239496
11640471 11 17977113675343118757
12596599 1 17894638084135659411
12633257 1 17274268214585918323
12707595 3 17312824878883700563
12714826 92 17905044755824460638
12892183 10 17917985075068728842
13009979 54 18198926758764754025
13140716 1 17055246851184379451
13149001 5 16951997096051197298
13583140 156 16987408985199935930
13681431 1 17676776447803483636
14178342 30 18268135642824741490
16945 1 17772475594769282274
17804303 29 17917155983166652990
1813 80 18260551078640635286
20361792 2 17967807232599373886
20559304 39 18271249433920872089
21330990 113 17621617016002048838
23175994 123 16877928430526262048
23419403 2 16548634331561045036
23559900 14 16844744010385983190
4175511 71 18114475469595497845
474 4 17899698148284594316
484985 159 16903003622528179022
495365 180 16444172292255147833
5104073 3 17704072880815407715
6786 2 16387614100716231604
6992083 37 18410855430237574615
7097593 13 17846768603315769914
7364860 26 18043253637459551204
81228 2 17388803198522269300

> <PUBCHEM_SHAPE_MULTIPOLES>
414.1
6.66
2.7
2.01
4.77
1.66
-0.27
-3.75
-1.49
-2.24
1.97
-0.39
0.76
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.158

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$