68297103
  -OEChem-05052411563D

 37 40  0     1  0  0  0  0  0999 V2000
    2.5605   -1.6497    0.5648 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1156   -0.8295   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841   -0.3086    0.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    2.1111    0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    0.7723   -0.3022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922   -0.9527   -0.2597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7889   -0.2365   -1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2912   -0.2296   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -0.2831    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475    0.9311    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -0.2583    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -1.4848    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    0.9434    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -1.4725    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -0.2461    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227   -0.8525    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224    0.4398   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405   -1.3359    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    1.2759   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -0.4881   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    0.8012   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    3.3529    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -2.0172   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -0.8265   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358    0.7576   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839   -0.8711   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7494    0.7607   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -2.4388    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    1.8684    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -2.4416    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -2.3414    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    2.2849   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3961   -0.8427   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9076    1.4464   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    4.1645    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    3.4474   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    3.4480    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68297103

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
14
13
5
11
9
12
10
6
7
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.08
11 0.05
12 -0.15
13 -0.15
14 -0.15
15 0.33
16 0.04
17 0.23
18 -0.15
19 -0.15
2 -0.52
20 -0.15
21 -0.15
22 0.28
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
5 -0.57
6 0.52
8 0.26
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 2 6 7 8 rings
5 1 5 15 16 17 rings
6 16 17 18 19 20 21 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0412218F00000001

> <PUBCHEM_MMFF94_ENERGY>
69.2146

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18343585157182491370
10595046 47 18411421679147950344
10670039 82 18335435530396477060
10906281 52 18340786870367908331
11315181 36 18041006154657457016
11405975 8 8213846073153028878
12107183 9 17686620139637038994
12166972 35 17967535704846347981
12236239 1 18408886226350251338
12403260 363 18410857629556437160
12670543 26 18334571330940768863
12788726 201 18339636755171590267
13288520 33 16630526250415076015
13533116 47 18410852136372646794
13540713 5 18122337974583084795
13862211 1 18272087219011185283
13911987 19 18336256899842086527
13914758 101 16660631917812318632
14123256 10 18342457057983308839
1420 363 13183025128829053270
14347332 77 18058171631031774734
14508225 48 18411131446675608989
15131766 46 16228317325348154926
15183329 4 17895185580912592381
15196674 1 18336834091822262280
15238133 3 13334734604921146294
16087824 20 18269838602834695641
17980427 23 18336559239321625877
1813 80 14189305876168070664
18222031 100 17346877874913724816
18769570 83 14707201102773486823
200 152 18411416207037679855
2026 5 17344929421227479950
21033648 29 13768500837715398292
21065198 48 18262521395124941938
21150785 3 18187642539959978719
21236236 1 18342178826255805841
21267235 1 18337403677379064018
21424621 283 15647605650300877341
21637258 2 15841543090143451349
21792961 116 18259981557893796235
22122407 14 15213316235018992508
221357 26 18343865520089836448
23198884 109 16370720422878515455
23402539 116 18342739602844719501
23522609 53 17844276048952494233
23559900 14 18338231694974995264
25147074 1 18265891350607998259
266924 87 18266455413216482943
283562 15 18340208488602209073
2838139 119 16081360869770575015
29717793 49 18342741797715536854
300161 21 18114460158606676202
3004659 81 18186517709531335930
3009799 131 18186515514650112461
34797466 226 17346605205627779660
3545911 37 18113902684135333010
3633792 109 17822845382095000255
4214541 1 18336835199887070272
4325135 7 18272933812535564918
474 4 17531539775648174788
504579 68 18334587858444429492
5104073 3 18335146345884671312
5171179 24 17988629835984991153
5283173 99 17968086483121012661
57003041 33 18412825789661244831
59755656 215 18408604742989763358
59755656 520 17023178362026666715
7495541 125 17132111368741630898
9709674 26 18339373954860881818

> <PUBCHEM_SHAPE_MULTIPOLES>
434.01
15.63
2.08
1
1.42
1.64
-0.26
-2.24
-5.86
-0.54
0.53
-0.97
0.05
-1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
941.777

> <PUBCHEM_SHAPE_VOLUME>
239.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$