451706
  -OEChem-04192420153D

 36 35  0     1  0  0  0  0  0999 V2000
   -5.5377   -1.8090   -1.0091 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    1.9440    1.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.6289    1.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -2.7863    1.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710   -2.8632   -1.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    2.9850   -1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    0.4242   -1.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515    0.6155    2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    0.9961    0.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577    0.5039    0.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    0.7587    1.7340 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.9213    0.3477 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3587   -0.4444    1.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1111    1.1619   -0.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9813   -1.6567    0.1959 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1099   -2.0558   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    2.5641   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    0.6275   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451    0.1232   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -1.3811   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    1.0472   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -0.4029    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    0.4817   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -1.4812   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -1.1802   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832   -2.6391   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    1.2534    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    3.2294   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    2.7872    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.4683    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -2.5437    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -3.0989   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544    0.6416    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    0.4891   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -1.8873   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.7877    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
451706

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.29
10 -0.18
11 -0.02
12 0.28
13 0.28
14 0.36
15 0.28
16 0.28
17 0.45
18 0.69
19 0.3
2 -0.68
20 0.29
27 0.37
28 0.06
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.57
8 -0.16
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 9 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0006E47A00000001

> <PUBCHEM_MMFF94_ENERGY>
40.2016

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.837

> <PUBCHEM_SHAPE_FINGERPRINT>
11118852 30 17986944335655489527
11595378 159 16200145526245855127
12363563 72 17895745201918186682
12553582 1 18115319855807640163
12596599 1 18129098914279212219
12707595 3 17676499310521812337
12892183 10 17203037508936774418
13464513 79 18409442592519838454
13533116 47 18131069342659254939
13583140 156 17417510463655000777
13836976 161 18117554243850073476
14251757 17 17825355589169847103
14863182 85 18271805786899608918
17818456 19 18127698132671657209
19766037 51 17677632868302596025
20645477 70 17895751932564482125
23503958 8 17632018524971667683
23557571 272 17315066654834482636
23598291 2 18340784671144270589
238 59 17969507185044972153
3060560 45 17970351640304185164
4463277 69 18411691085198059375
576247 118 17898026645765194184
7097593 13 17560798779904405594
81228 2 17537704505021982708

> <PUBCHEM_SHAPE_MULTIPOLES>
357.43
8.28
3.11
1.84
11.52
0.66
0.32
4.64
0.02
-3.06
-1.39
-0.07
-0.38
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.722

> <PUBCHEM_SHAPE_VOLUME>
218.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$