90766
  -OEChem-04252401093D

 30 30  0     1  0  0  0  0  0999 V2000
   -3.8257   -0.3837    0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    0.3924   -0.2811 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    0.1830    0.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5994    0.2360   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    0.0703   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.1535    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -1.2003   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    1.1921   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    0.4091    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -1.3534   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478    1.0390    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -0.2338    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575    0.8028    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    0.9836    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -0.5362   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    1.1910   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -1.1699    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.9865    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -1.3639    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.2877   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -2.0791   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    2.1866   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164    0.8155    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -0.5950    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    1.0484    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -2.3473   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894    1.9505    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    1.3111    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5788    0.4974    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259    1.4673   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90766

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.28
2 -0.9
20 0.36
21 0.15
22 0.15
26 0.15
27 0.15
3 0.27
4 0.14
5 -0.14
7 -0.15
8 -0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001628E00000001

> <PUBCHEM_MMFF94_ENERGY>
36.0172

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 15698005132581684036
11132069 177 18343306967792308781
11401426 45 18341892992076843021
12119455 92 16845573093218238685
12251169 10 18409729573217172820
124424 183 17748826328575675413
12500047 106 17060615628981820278
12507560 40 18262232201728003268
13214271 11 17561080336759898933
13675066 3 18040719151656838185
13690532 89 10015591596897231740
14252887 29 17168145607315347266
14445660 50 18411699919713476730
14943859 89 16272207496359371014
15219456 202 17846224310773817390
15375462 189 18113892775925070392
15775835 57 18413670210053725522
16945 1 18412554206104765991
17846911 113 18202566163764530049
18186145 218 12391504265708458611
187816 3 9871749096194733157
19050596 39 18261390087643296264
200 152 14345790548254586588
20300324 65 7925915889102586199
20510252 161 18201441316008923049
20645464 45 17775288282741090383
20653085 51 14045445787163206458
21293036 1 9655574097941004655
22445834 79 18114456786598400026
22485316 2 14562527396796959032
22926399 37 14261351375061251314
23402539 116 18130781266038092949
23402655 69 12031517557547142555
23463225 33 18260552203647623927
23559900 14 18130243583456324326
26918003 58 17095242527305813817
2748010 2 18050581638172744877
42 15 17967816037282207304
449060 50 18411134745230811724
53655031 270 18260830392784448930

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
8.27
1.27
0.94
2.49
0.2
-0.01
-1.69
-3.13
-0.42
0
0.33
0.03
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.633

> <PUBCHEM_SHAPE_VOLUME>
152.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$