71230508
  -OEChem-05092405273D

 78 79  0     1  0  0  0  0  0999 V2000
   -2.2685   -3.8754    1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -3.6030   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455   -1.6543   -0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475   -0.5737    1.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    0.5902   -1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079    3.5186    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -1.6868   -2.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    4.7655    0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028    1.3204   -0.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    2.7300   -0.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848   -2.7732   -2.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656   -3.1437    0.3939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6014   -2.1239    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275   -1.6759   -0.6234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1080   -2.5570   -0.0364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1429   -2.0811    1.0833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8080   -0.5610   -1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -2.8540   -1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -1.4149    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -1.0867    2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    0.7531   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -1.7427    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -0.8529   -0.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3542    1.5392   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    1.2042   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -4.9009    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    0.0976    0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035   -2.9139    1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    2.4356   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    2.7917    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    3.1575    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740    1.3139    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    2.4489   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -2.0067   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    3.8178    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236    0.0564    2.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    3.7992   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    2.6967    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    5.0452   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -3.8666   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1725   -2.9593    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9406   -0.9800   -2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -3.2442   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6203   -2.5397   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9382   -3.7912   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.2130   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    0.4250    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -5.4270    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -5.6283    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579   -4.5198    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -2.5687    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -3.5585    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -3.5489    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    4.0626    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    1.2566   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1295    0.5723   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946    1.9912    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    2.0584   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    3.2307   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    1.0919    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    0.0182    3.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356   -0.4927    3.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    1.8939    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    5.2953   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    4.9550   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    5.8857   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -3.1247   -3.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -3.0118   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  1  0  0  0  0
  3 34  1  0  0  0  0
  4 27  1  0  0  0  0
  4 36  1  0  0  0  0
  5 25  2  0  0  0  0
  6 30  2  0  0  0  0
  7 34  2  0  0  0  0
  8 35  2  0  0  0  0
  9 24  1  0  0  0  0
  9 66  1  0  0  0  0
  9 67  1  0  0  0  0
 10 29  1  0  0  0  0
 10 35  1  0  0  0  0
 10 68  1  0  0  0  0
 11 34  1  0  0  0  0
 11 77  1  0  0  0  0
 11 78  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 22  2  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 27  1  0  0  0  0
 23 56  1  0  0  0  0
 24 30  1  0  0  0  0
 25 29  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 32  1  0  0  0  0
 27 57  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 64  1  0  0  0  0
 32 33  2  0  0  0  0
 32 65  1  0  0  0  0
 33 38  1  0  0  0  0
 33 69  1  0  0  0  0
 35 37  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71230508

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.54
11 -0.8
12 0.28
15 0.28
16 0.14
17 0.14
19 -0.29
2 -0.68
21 -0.12
22 -0.28
23 0.42
24 0.11
25 0.54
26 0.28
27 0.42
28 0.14
29 0.12
3 -0.43
30 0.54
31 -0.14
32 -0.29
33 -0.15
34 0.78
35 0.62
36 0.28
37 -0.12
38 -0.15
39 0.14
4 -0.56
5 -0.57
51 0.15
55 0.4
6 -0.57
64 0.15
65 0.15
66 0.4
67 0.4
68 0.37
69 0.15
7 -0.57
73 0.15
77 0.37
78 0.37
8 -0.57
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
1 9 donor
6 21 24 25 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
964

> <PUBCHEM_CONFORMER_ID>
043EE42C00000001

> <PUBCHEM_MMFF94_ENERGY>
112.5187

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.978

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18336250328283154264
10864689 126 18049725109608398373
1100329 8 18409726245203269201
11513181 2 18201722898275199806
1361 2 18265333915524953929
15001296 14 18408319965146213681
15160629 131 17842001280476506447
15320467 1 18336823100341763793
15968369 153 17983285221039741777
16067689 134 18123468285875871997
16067689 302 17905326583527294167
16112460 7 18271260352340045609
19319366 153 17532664433777167858
20764821 26 18334864913346176808
392239 28 18408880737434755921
42626532 9 18265076702861124618
437795 70 18198358268641404198
463206 1 18409445894885978792
5081480 168 17771942443742137950
508706 21 18410295800331030194
5309563 4 17689159332312119459

> <PUBCHEM_SHAPE_MULTIPOLES>
740.7
11.57
7.23
1.99
1.82
3.6
-0.38
-2.32
-0.29
-1.96
0.9
1.93
-2
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1518.15

> <PUBCHEM_SHAPE_VOLUME>
422.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$