5377900
  -OEChem-05012417173D

 32 33  0     0  0  0  0  0  0999 V2000
   -2.6964    1.6468   -1.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.3925   -1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9390   -0.2791   -0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244   -0.5547   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    0.6180    0.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    0.2002   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172   -0.1891    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.4231    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361    0.7506   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -0.7009   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -0.1923    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    0.7758    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -1.1572    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    1.1869    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587    0.7311   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -1.0328   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -1.1999    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    0.8786    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291   -0.2518   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -0.2608   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -0.9360    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    1.6155    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -1.8573    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    2.0231    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    1.3894   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -0.5677   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356    1.4198   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -1.8629   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -1.9181    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1038    1.4445    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    2.2060   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -2.1067   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2 10  1  0  0  0  0
  2 32  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5377900

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 0.08
11 -0.05
12 -0.05
13 -0.15
14 -0.15
15 -0.14
16 -0.14
17 -0.14
18 -0.14
19 0.54
2 -0.53
20 0.54
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
4 -0.57
5 -0.5
6 -0.5
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 7 9 13 15 17 19 rings
6 8 10 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
78

> <PUBCHEM_CONFORMER_ID>
00520F6C00000004

> <PUBCHEM_MMFF94_ENERGY>
54.2119

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.259

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339632439415448360
11287383 113 18408886260894580176
11315181 36 18113623395666202161
11524674 6 17988924496384472263
12107183 9 16230798604067550560
12236239 1 15841551881303377928
12516196 113 17489867141608096712
12596602 18 16128368320188614143
12616971 3 16415473874460017432
13288520 33 18113337527280540141
13402501 40 18410855468723390643
13533116 47 16917072131402714886
13668630 136 17704076196002262303
1420 363 18412546513338342608
14251752 14 15140949661170939655
14251764 46 17989486324918106666
14386348 63 18411139134133409259
14848160 23 18410856568298458490
14849402 71 15410315764023402242
15183329 4 17821445746541742937
17844677 252 18202569474926372449
18927931 339 17894632582815309195
19489759 90 17821447954492510329
200 152 17561362859539876665
20645477 70 18060139800037759910
21033648 29 18201140096925309912
21033650 10 16879644665456753796
21267235 1 17632302246843462900
21623969 137 17988929976255930318
220451 1 16298382465827870825
22224240 67 17418088828784104214
2297311 6 18113901559296967581
23402539 116 17240481420475821399
23557571 272 18260267408476973685
23559900 14 17968939820108335221
239999 70 18410294718584574210
26918003 58 18131636698689836139
29717793 49 16081090364314501762
300161 21 14764630789519834361
3004659 81 17458064884788062492
34797466 226 18187373146525604116
351380 3 16056879130438110984
3545911 37 18410854364911527330
4073 2 18337393845787681434
465052 167 18341613690691434346
5104073 3 17988081063685952018
542803 24 15267345132195114128
5758199 1 16056593275586626218
59755656 215 18259703380497407818

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
18.08
1.27
1.03
0.3
0.01
0
-2.44
-0.22
0.05
-0.09
-0.14
-0.03
1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.492

> <PUBCHEM_SHAPE_VOLUME>
207.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$