72756155
  -OEChem-03242306283D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.5518    1.7427   -0.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    2.0745   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -1.6206   -2.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518   -1.3728    0.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -1.0598    0.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9738    0.0069    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356    1.0895   -0.2851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5364   -1.1310   -1.2678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9656    0.3072   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -0.4604    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -2.4333    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -0.4917    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079    0.5473    2.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    0.9174   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -1.2147    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    1.5257   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -0.6072    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    0.7601   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    1.4201   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -1.7927   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501    0.7436   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    0.2986   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -2.3881    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822   -3.1803    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -2.8254    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681    0.3293    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -1.2640    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -0.9041    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    1.3573    2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916    0.9447    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -0.2450    2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    2.4395   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -2.2840    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -1.5733   -3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    2.5948   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    1.3012    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    0.9821   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    2.4941   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -2.2948    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 34  1  0  0  0  0
  4 17  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72756155

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.14
14 0.08
15 -0.15
16 -0.15
17 0.08
18 -0.14
19 0.14
2 -0.68
3 -0.68
32 0.4
33 0.15
34 0.4
35 0.15
39 0.45
4 -0.53
5 0.14
7 0.56
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 donor
3 6 12 13 hydrophobe
6 10 14 15 16 17 18 rings
8 1 5 6 7 8 9 10 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
04562BBB00000001

> <PUBCHEM_MMFF94_ENERGY>
85.5791

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.722

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18115025204124128569
10948715 1 18265330604120758589
10967382 1 18334860558280714192
11578080 2 11892184287354208799
12173636 292 18260829288967311061
12423570 1 16399681275665136319
12491281 212 17775290451910571400
12592029 89 18195807375757775723
13024252 1 17458620168277295893
13140716 1 18190178984056307744
13172582 1 18272091552348045050
13296908 3 18113618971875988312
13581323 91 17060341829042783479
144361 1 18199166435072273519
14817 1 17971787520822215607
15219456 202 18187365419821363960
15309172 13 18131637755109307486
15775835 57 18343305889750417960
16945 1 18190474928978057985
17844478 74 17676212393805752121
200 152 18271799168428793759
20510252 161 18411142424189608985
20525323 117 18337663217677991592
21524375 3 18197491823197855637
2334 1 18334855004708801680
23419403 2 13423853359557687009
23557571 272 16342559834010079210
23559900 14 17386001729104855970
25 1 17463109272269054877
2748010 2 18188494566464844060
45790113 50 18260275148113256414
5104073 3 18333732390715880464
74978 22 18261105271182081330
90525 40 18130788953670739790

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
5.55
2.07
1.47
5.32
0.21
0.2
-0.88
-0.77
-0.13
0.05
-1.26
0.29
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.613

> <PUBCHEM_SHAPE_VOLUME>
199.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$