62795
  -OEChem-05042414183D

 68 73  0     1  0  0  0  0  0999 V2000
    0.8375   -0.8388   -1.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    2.1005   -1.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    3.4916    1.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -3.1688   -0.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -1.6682    0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005   -0.1667    0.0506 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4636   -0.3254   -0.8938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9342    0.5281    0.3082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1862    0.2048   -1.5687 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2191    1.5239   -0.8403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1436   -0.4139    0.7639 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7940    0.7743    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    1.2529    0.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6857   -0.5047   -1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180   -1.5811   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    1.9440   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -1.5960    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058    2.4353   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968    0.0723   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    2.4483    1.4092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4274   -2.2302    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -1.8319   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    2.9916    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657    0.8148    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -3.3090    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    2.0502    2.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -2.8957   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270   -3.6554    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.3556   -2.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    1.9558    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795    2.5465   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -2.4679   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850   -2.8370   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801    0.3731   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    0.1757    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -0.0974    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    1.5052    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.4292    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.5746   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -0.0183   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    2.5421   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -2.3502    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268   -1.2752    2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4466   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347    1.1425   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -0.3935   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    3.7814    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.5636   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874    0.9206    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176    1.8074    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5773    0.4880    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -3.8514    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    1.8693    3.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    2.8644    3.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    1.1551    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    4.0696    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -4.4886    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    2.7317   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    1.4655   -3.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    3.1222   -3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534    1.0834   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    1.5965    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033    3.4034    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    2.8784   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683    1.7971   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619   -3.9069   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725   -2.2841   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -2.5706   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 20  1  0  0  0  0
  3 56  1  0  0  0  0
  4 27  1  0  0  0  0
  4 32  1  0  0  0  0
  5 32  2  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 20  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 30  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 33  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62795

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
8
2
15
7
3
6
14
16
13
5
4
12
17
1
11
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.42
11 0.27
15 -0.14
16 -0.29
17 0.14
18 -0.29
19 0.27
2 -0.56
20 0.28
21 -0.14
22 0.08
24 0.27
25 -0.15
27 0.08
28 -0.15
29 0.28
3 -0.68
32 0.66
33 0.06
4 -0.23
41 0.15
44 0.15
5 -0.57
52 0.15
56 0.4
57 0.15
6 -0.81
7 0.14
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 31 hydrophobe
1 5 acceptor
1 6 cation
5 1 7 9 15 22 rings
6 15 21 22 25 27 28 rings
6 6 7 8 11 14 19 rings
6 7 8 11 15 17 21 rings
8 7 8 9 10 12 13 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0000F54B00000009

> <PUBCHEM_MMFF94_ENERGY>
213.5243

> <PUBCHEM_FEATURE_SELFOVERLAP>
62.073

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17615452385423739913
10863032 1 18057590165711489575
1100329 8 17980207387319876184
11112241 14 17201351026400205848
11578080 2 18189070818364621291
11582403 64 16484418862643275873
12156800 1 16837462984246693896
12422481 6 18117535501272365528
12788726 201 16761672410403668393
13140716 1 18336272301056901907
133893 2 18122870258480594399
14142880 1 17548700682082097112
14787075 74 18266463113539340023
14856354 85 16106986435745113204
14955137 171 18129670686396133311
15927050 60 18198061580542630998
16945 1 18127100075264563975
18393751 57 17986081099407437370
20600515 1 18119270388206755350
20691752 17 18261379053766863479
21421861 104 18058187050006708577
23419403 2 18193538005164538541
23559900 14 18187656803065950815
3027735 51 17693922403720382111
3298306 158 18340766060966431552
35225 105 17481147125657925450
392239 28 18052543166626943298
469060 322 17609800616093810930
5265222 85 17760664954998472212
57527358 35 15624534812141982113
70251023 43 18127385918397530143

> <PUBCHEM_SHAPE_MULTIPOLES>
644.8
6.7
4.83
2.07
0.35
2.2
-0.12
-0.4
-0.02
-4.67
0.87
-0.06
-1.13
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1429.114

> <PUBCHEM_SHAPE_VOLUME>
340.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$