593011
  -OEChem-06192423163D

 31 32  0     0  0  0  0  0  0999 V2000
    4.7713   -1.6994   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    1.2393   -0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    0.8005    0.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.0219   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    1.1647   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    0.2153   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    1.7592    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575   -0.9068    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -1.2593   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    1.4974   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -2.1892    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -2.3628   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.7137    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    1.6709    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.5674    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    0.6187    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547   -0.4238    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    1.9495   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    0.8110   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    2.6128   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    2.1197    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -1.4169   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    2.3974   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -3.0661    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -3.3601   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066   -1.5618    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    0.2414    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    2.6681    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659    0.7031    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363    0.0297    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336   -0.8740    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
593011

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
11
24
68
10
25
47
79
46
64
33
52
41
43
78
60
27
80
15
19
48
74
4
39
82
31
45
42
2
77
13
14
75
76
28
23
69
70
26
57
37
21
66
49
8
44
71
20
5
55
61
73
81
18
22
50
84
62
56
40
54
32
9
59
83
65
38
12
34
67
1
17
51
36
72
16
30
29
58
7
6
53
35
63
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.57
17 0.35
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.73
4 -0.14
5 0.14
7 0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
6 4 6 8 9 11 12 rings
6 6 8 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00090C730000000B

> <PUBCHEM_MMFF94_ENERGY>
40.3501

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18265900348833800542
11578080 2 16228852477366394191
11961588 58 12894521979947964499
12011746 2 18334851671893191071
12119455 92 17275384296165788989
121448 382 14045729435651903957
12251169 10 18335701680196502525
12403260 363 18271803571034191501
12592029 89 18410017598066684499
13004483 165 17125618923946490791
13380535 76 18413390938817185383
13675066 3 18201430372780068032
14420673 8 18265335002357719618
15042514 8 18266181811110589379
15196674 1 18410856564188087906
15256400 18 18340488846460024448
15295992 7 17704067443016947993
15375462 189 17967802860734214608
16110190 28 18337377268084337554
16945 1 18267319797065205535
17804303 29 18411421721675597604
17959699 21 11815909941532038507
1813 80 17167582670457779150
18186145 218 12463299123997149808
19422 9 18113898290726498608
20281475 54 18262231231228924716
21330990 113 18189619337016905678
21524375 3 18272933838801279607
23402539 116 18271236231808622023
23463225 33 18334575771715549732
23559900 14 18129119882662395108
2748010 2 18265071158426681975
5104073 3 18410575114828077704
532947 4 18056200167923407159
5706482 22 18342454855250609375
58807428 26 18410019801754126883
7097593 13 18264765635416702580
7364860 26 18128263277115580599
84936 31 16701466636927220022

> <PUBCHEM_SHAPE_MULTIPOLES>
340.87
8.85
2.32
0.91
6.55
0.75
0
-0.15
-2.42
-0.17
0.19
0.3
-0.05
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.757

> <PUBCHEM_SHAPE_VOLUME>
192.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
