54690366
  -OEChem-04262420383D

 40 41  0     0  0  0  0  0  0999 V2000
   -0.6491   -1.3014    0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    3.0368   -0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    2.3570    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    1.1992   -0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    1.1509   -0.6756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3358   -1.4784    0.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.2200   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -1.0266    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414    0.9351    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025    0.7534    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    1.6249   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -0.4022    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    1.8158   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801   -0.6996   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892    1.5642    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -0.8315   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -2.4252    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    2.0329   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -2.2184   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -3.0159    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -2.8509   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988    1.2087   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    0.7664    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    1.6374   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    2.6543   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -1.1631   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677   -0.7057   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    0.4907   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083   -0.2500   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -3.0827    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421    1.7815   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676    1.8755    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    3.0958   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -2.6719   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -4.0961    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2592   -1.0512    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -0.8050    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188   -3.4149    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7338   -2.8957   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321   -3.3506   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54690366

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
26
23
18
7
8
24
21
19
27
37
20
22
38
14
30
11
31
13
4
5
39
16
12
25
34
9
35
10
32
29
15
1
6
36
28
33
3
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.53
11 0.3
12 0.05
13 0.62
14 0.27
15 0.62
16 -0.15
17 -0.15
18 0.3
19 -0.15
2 -0.57
20 -0.15
21 0.27
28 0.37
29 0.15
3 -0.57
30 0.15
34 0.15
35 0.15
36 0.36
37 0.45
4 -0.48
5 -0.73
6 -0.9
7 0.12
8 0.03
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0342823E00000002

> <PUBCHEM_MMFF94_ENERGY>
48.0146

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17896044406726273675
10967382 1 18410014295864320952
11045515 52 18043252344685327972
11806522 49 18337954480869261132
12293681 25 17823153348456354443
12403259 226 18334852775573640316
13103583 49 17775018894752131155
14576447 43 18411419484145284102
14790565 3 17616821367025597749
15196674 1 18410011039978313341
15352361 1 18411135823315387543
15537594 2 18129663140143518535
16945 1 18192440662980348288
17492 89 18411698747114182095
193927 3 17916590825758005158
19591789 44 18410572903184150719
200 152 18270960146340712257
20645477 70 18334011696538647584
21267235 1 18268436724580112558
221357 26 18408600375466796647
221490 88 18408324376013855387
22393880 68 17895745206645664167
2334 1 18337399348294512184
23379529 103 18199192775943988583
23402539 116 18124307216850994878
23559900 14 18339350851724933337
23598288 3 17845655846431131797
2748010 2 18337122249884142944
2871803 45 18187354468219125087
314194 84 18198622319215551207
46194498 28 17459746115887670085
5104073 3 18343299241214897577
6433294 58 18338516443023065007
7970288 3 18049720711741910690
9709674 26 18261115201125468291

> <PUBCHEM_SHAPE_MULTIPOLES>
399.62
10.27
3.67
0.74
11.55
0.73
0.03
6.83
-1.16
-0.61
0.1
0.23
-0.17
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.454

> <PUBCHEM_SHAPE_VOLUME>
225.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$