2408467
  -OEChem-04252422223D

 39 41  0     0  0  0  0  0  0999 V2000
    1.8885    3.4926    0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -1.0628    0.1168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    0.0356    0.4305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -2.2879    0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888   -0.1784   -0.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    1.2213    0.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -1.0941    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    0.0299    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -2.4217    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -3.1101    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.2722    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    0.8877   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    1.1460    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.3761   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -4.5672    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542    0.7313   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    1.3767    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482   -0.1452   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.1403   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    2.3447    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051    0.5871   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048    0.9779   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -2.8368    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    0.8870    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -1.1104   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478    1.6528    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -1.0501   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -5.1073    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -4.8560   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -4.8984    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420    2.0630    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431   -0.6500   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185    3.0156   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    1.4987   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495    0.0268   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920   -0.0138    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899    0.0930   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9281    1.2119    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5323    1.8156   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 19  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2408467

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.11
11 0.1
12 -0.04
13 -0.15
14 -0.15
15 0.18
16 -0.14
17 -0.15
18 -0.15
19 -0.14
2 0.56
20 0.77
21 0.14
22 0.14
23 0.15
24 0.4
25 0.4
26 0.15
27 0.15
3 -0.58
31 0.15
32 0.15
33 0.15
4 -0.71
5 -0.55
6 -0.66
7 -0.07
8 0.51
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 cation
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
5 2 4 7 9 10 rings
6 11 13 14 16 17 18 rings
6 5 6 8 12 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0024C01300000001

> <PUBCHEM_MMFF94_ENERGY>
62.9

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.717

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17689433780580974330
10693767 8 18059013852807695574
11725454 13 17531232968548170579
12107183 9 17478053757605781281
12236239 1 18060700559700226285
12596602 18 13479133497093335997
12730499 353 18335427854973342635
12769317 202 18337095788105719029
12788726 201 17346319233793872113
13009979 54 17342095901640548331
13583140 156 17386002931067938848
13631057 29 18270394031851481983
138480 1 17978229357274740066
14790565 3 18409741655372412676
15099037 51 18409732885243567620
16728300 4 17244672630658851754
1813 80 17625261901264901567
204376 136 18335142015866682371
20612939 158 18339080372033526247
21033650 10 17344102682371265480
21054139 6 18271514390722751895
21307412 95 18057352577349284350
21521239 73 18060701667390521030
21524375 3 18260546770535359754
2255824 54 18268427936850450883
23558518 356 17684365440609600082
23598291 2 17843409488066112963
23845131 108 18260827124895397739
266924 1 17988366945162094401
3060560 45 18410855451849502766
335352 9 18410295818328226436
350125 39 18192443084524401307
474 4 18410855460492210785
484989 97 18194686105868317971
59755656 215 18336548226756180525
6025842 7 18338511937839566647
6138700 20 18340774728754046326
633830 44 18343582957953416477
7164475 11 17689717888909746310
8272917 22 18339361860142850863
9981440 41 18337664342954428595

> <PUBCHEM_SHAPE_MULTIPOLES>
421.98
11.18
3.93
0.82
7.59
4.13
-0.02
-8.15
-2.37
-3.55
0.38
0.66
-0.08
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.86

> <PUBCHEM_SHAPE_VOLUME>
232.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$