3579925
  -OEChem-04202412143D

 36 39  0     1  0  0  0  0  0999 V2000
   -1.0489    0.0329    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -1.9597    1.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -2.8743   -1.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -0.0800    0.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -1.5829   -1.4946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988   -1.0979    0.8603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2683   -1.6767   -0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2490   -2.3929    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -0.9466   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.1121    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    0.4452   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    0.8604    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    1.3482   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    2.1688    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    0.2258   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    2.6584   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    3.0676    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    1.3038   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -0.5594    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    1.6051   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -0.2580    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    0.8242   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -2.0795   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -2.3906    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -3.3232    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960    0.5363   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    1.0477   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    2.4948    2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    3.3602   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    4.0861    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953   -3.2580   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    1.9184   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442   -1.4116    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    2.4479   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -0.8653    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    1.0589   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  2  3  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3579925

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.23
10 0.63
11 0.09
12 0.08
13 -0.15
14 -0.15
15 0.12
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.1
24 0.1
25 0.1
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.4
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.55
5 -0.51
6 0.15
7 -0.1
8 -0.2
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 anion
1 4 donor
1 5 acceptor
6 11 12 13 14 16 17 rings
6 15 18 19 20 21 22 rings
7 1 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0036A01500000001

> <PUBCHEM_MMFF94_ENERGY>
69.7664

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.603

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 144 13984937386223324452
11552529 35 7853573478935863276
11640471 11 18263362503728488929
12173636 292 18187940511515644226
12788726 201 18339630222753763947
13583140 156 14418129656172084676
14142880 1 18113902650144860013
14251764 38 18269831085871560600
14767858 380 18339343199074654109
15064981 113 17844241827364892092
15342168 16 17895483522546216981
15420108 30 16540459411944525160
15463212 79 18410566267127135219
15475509 35 10587475147194442589
15534591 1 18408325458319259875
16752209 62 18270952531437900250
16994733 274 15792827020215516119
17492 54 18338219476558124069
17818456 19 18055061065782397186
192875 21 18263916795397002628
20300324 65 18342458192076078246
20775438 99 16470616864821091351
20775530 9 13036606485257827813
21033650 10 18197805291818250340
21095088 737 18192715768035710636
21421566 26 17845365725399794719
21475661 188 16735796615683473757
21524375 3 18266180530698112785
21864079 5 18187372025707976968
22393880 68 18060428993387316934
22620623 9 17346016949378611943
22907989 373 18119825847916261462
23227448 37 18333740117008389821
23419403 2 15072025855855933097
235170 7 17131560526375136412
23557571 272 17989205970806605974
23559900 14 17846213299121410802
266924 1 18335405851439485091
2838139 119 17242996978916921517
3268164 11 18130791200054660420
474 4 18042122063853151936
4921388 177 17203337709991831869
5048184 11 18335144141970796724
531348 171 18272661121526922422
57724786 102 16805616850046097500
6328613 192 18041575698024345404
633830 44 17968105192357061210
9981440 41 18335698360419216914

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
9.53
3.09
1.44
13.24
0.21
-0.08
4.67
-3.16
-3.55
-0.09
-0.72
-0.35
-2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.994

> <PUBCHEM_SHAPE_VOLUME>
226.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$