439454
  -OEChem-05042400513D

 31 31  0     1  0  0  0  0  0999 V2000
    1.5542   -1.1532    0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    2.0999    0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    2.4162   -0.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754   -1.0246   -0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    0.5311    1.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -0.4978   -0.4951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   -2.7091    0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -0.2850    0.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1516    1.0801   -0.3143 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2976    1.2535    0.1484 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1423    0.0377   -0.2384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2605   -1.4183   -0.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5588    0.1339    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -0.0684    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918   -0.3960   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -0.2681    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    1.2084   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161    1.4083    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.0607   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -1.4924   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565    0.1755    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    1.0105   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -0.9252   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -3.4463   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -2.9059   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755    2.9568    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    2.2881   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959   -1.7965    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3041   -0.2652   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208    0.2735   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -1.4334   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439454

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.28
11 0.28
12 0.55
13 0.28
14 0.57
15 0.06
2 -0.68
23 0.37
24 0.36
25 0.36
26 0.4
27 0.4
28 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.73
7 -0.99
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B49E00000001

> <PUBCHEM_MMFF94_ENERGY>
29.5541

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.912

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408041809883258511
10967382 1 18410292531913386054
11132069 177 18342450448123579354
11471102 20 18408317808787307428
11680986 33 18265336299262990128
12032990 46 18409733958363016182
124424 183 17894347778605785483
13140716 1 18265048222837195170
13380535 21 18046073927992782780
13380535 76 18413108385234406374
13690532 89 18410289207529688118
13862211 1 18410004412744146410
14115302 16 18040443217304244142
14251717 144 18411414025315742879
14911166 2 18408887351890100574
14993402 34 18409449193562591718
15848702 151 17775010024806018254
16945 1 18408890628580752062
17862501 102 18131345319529174599
18175812 5 17531246201268550095
18186145 218 18411705412923991949
18511873 20 18343020016621558334
193761 8 17833550476321212918
200 152 18201991145496170317
20201158 50 18261110755723449539
20510252 161 18272647897069390800
20511035 2 18055351607197432646
20645477 70 18335414703556505559
20671657 1 18191312778234561020
21029758 27 18187093836418132180
21501502 16 18049159161862529062
2334 1 17977386367079624958
23402539 116 18342729685717799558
23402655 69 18339629046248781725
23463225 33 18410012147679111460
23557571 272 14764352639317270659
23559900 14 18269844276137684372
2748010 2 18050292758361263542
3286 77 17489298724303738745
43471831 8 18191301577091845218
528886 8 18411412934172542579
53655031 270 18412264995417266321

> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
6.52
2.1
0.75
1.77
0.02
0.04
0.7
-0.22
-0.73
0.01
0.39
-0.06
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.503

> <PUBCHEM_SHAPE_VOLUME>
156.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$