70681642
  -OEChem-04262405253D

 32 33  0     0  0  0  0  0  0999 V2000
    0.1180   -0.9930   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.1961   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166    1.4827    0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -2.9694   -0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    2.1580   -0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    0.2274    1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -1.6966   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -0.8998   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -0.7341   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931   -1.4848   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    0.4858    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -1.7521   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -0.7693    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049    0.7015    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -0.6841    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    1.2865    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319    0.2240    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    1.2056   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    1.1241   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139    2.8916    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -2.4148    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -2.2547   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -2.5621   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331    0.9816    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -1.4995    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -1.1453    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    2.3551    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    1.7873   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4033    3.3573    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    3.2906   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820    3.1589    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    2.0182    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70681642

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
36
34
45
47
43
57
19
27
14
58
9
63
39
31
21
51
48
8
64
46
53
60
59
62
40
12
23
49
52
54
44
28
16
6
33
26
20
37
13
29
56
22
32
42
11
2
61
55
38
17
18
3
4
5
50
15
35
25
7
30
24
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 -0.15
11 -0.15
12 0.63
13 -0.14
14 0.08
15 -0.15
16 -0.15
17 0.54
18 0.09
19 -0.07
2 -0.15
20 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.36
32 0.45
4 -0.57
5 -0.53
6 -0.57
7 0.42
8 0.09
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0436842A00000001

> <PUBCHEM_MMFF94_ENERGY>
55.4882

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17619068773615779551
10498660 4 18130794446781060369
11128504 68 13110966444053872930
12107183 9 18191013522436188602
12236239 1 18187080693934120930
12390115 104 18200891603682355875
12403259 118 18333450958619951763
12596602 18 17458061607553741297
12633257 1 15719683142114957782
12788726 201 17829046851004277826
13785724 45 17760079619443740002
14123256 34 7853565855131633577
1420 369 8358251540772364541
14341114 328 17967812764596314178
15188451 53 14996577243456575313
15196674 1 18410577275302245239
15238133 3 18411978075176593360
17810953 82 18337393721090899396
17834072 32 18410859862570042485
193927 3 11241975862733157531
20645477 70 16056616352134834382
20715895 44 18119806915938317037
21065198 48 18187359978303742658
23016692 55 8646485249781716515
235170 7 15698007314156272341
23559900 14 18270690748933929366
245318 6 17389120124138235236
270888 7 18411420600647279661
2748736 6 18338790105728720293
2838139 119 18131339804574875769
2916195 48 18060127765064350651
341906 21 18272366499222346994
3472631 163 18341897410902137933
3680242 22 18336830779701162840
38570 142 16952281895865384740
465052 167 8070018986903623873
474 4 17676770984747260582
5104073 3 18040715887376341866
633830 44 18340204086045024543
636775 72 17906736157360347028
7064713 232 18408885126770175501
76465 3 9223229633072252903
7808743 9 18411418457458131266
7970288 3 9079117743405361856
960060 61 12535343502251610690
9981440 41 18408606946640426003

> <PUBCHEM_SHAPE_MULTIPOLES>
376.37
14.09
2.56
0.92
1.27
0.19
0.07
10.16
2.16
-2.14
-0.16
1.27
0.14
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
802.324

> <PUBCHEM_SHAPE_VOLUME>
206.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$