68985691
  -OEChem-04262401123D

 38 40  0     0  0  0  0  0  0999 V2000
   -2.3475    0.6092    0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -1.9364    0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -1.3898   -0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    0.7079    0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899    2.5847   -0.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    2.3210    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870    1.7261   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    3.1318   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584    1.8332    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -0.2835    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    0.0885    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -1.5609    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -0.8168    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280   -2.4664   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -2.0942   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853   -0.4325    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    0.4884    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.7840   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    1.5333    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -3.2596   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    2.5799    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8912    1.5880   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702    0.9708   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734    3.3217   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917    3.9385   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    2.5752    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.6986   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185    1.0836    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -3.4740   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -2.8269   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110   -1.3717   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806    1.9983    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748    1.0906    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499   -3.4035   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -4.0142    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -3.3871   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    3.2762   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986    3.0798   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68985691

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.08
11 -0.15
12 0.08
13 0.05
14 -0.15
15 -0.15
16 0.43
17 0.05
18 -0.01
19 0.45
2 -0.36
20 0.28
21 0.1
22 0.1
23 0.1
24 0.1
25 0.1
28 0.15
29 0.15
3 -0.28
30 0.15
31 0.15
37 0.36
38 0.36
4 -0.57
5 -0.99
6 -0.19
7 -0.2
8 -0.2
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
041CA35B00000001

> <PUBCHEM_MMFF94_ENERGY>
56.7298

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18408887334378045288
10411042 1 17762617695807040707
10498660 4 18341900692716159136
10670039 82 18192447470635921140
11961588 58 18335406955593869457
12107183 9 18190729840072894386
12390115 104 18271262576299427400
12403259 415 18339092496604630241
12403260 363 18053094025946531320
12769317 202 18051397479800908337
12788726 201 18191013706703154899
12969540 114 18117263775660549885
13103583 49 10810206378622961133
14123255 52 18337670789642108889
14142880 1 18260259776641458759
14251764 30 10663518444817634613
14790565 3 18054236431893559137
15196674 1 18412829105618505970
16087824 20 18411416238442835847
17834072 32 18410296878278261056
20510252 161 18201163246957141498
20602899 9 15482376587370256143
20645477 56 18336553724271913097
20715895 44 18266172825453476208
21521721 280 18341053996323431817
22182313 1 18196394553827864247
23227448 37 18410573994000284125
23558518 356 18260554462732415026
23559900 14 18059014974152588638
283562 15 18336261366339367211
2838139 119 18262231101963694213
314194 84 8862067568329378809
335352 9 18267585711449710678
350125 39 18340774865776197017
5104073 3 18413109476862813258
53917941 68 18336532846984370821
6327066 14 18335697213330885941
633830 44 17386017160875098514
7808743 9 18409163311759921209
7970288 3 9438815284725942957

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
11.08
3.75
0.79
6.54
0.32
0.01
-9.55
1.62
-4.15
0.78
-0.21
-0.18
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.408

> <PUBCHEM_SHAPE_VOLUME>
216.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$