439647
  -OEChem-04182403433D

 41 42  0     1  0  0  0  0  0999 V2000
    5.7155    0.1350    1.2819 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    2.1428   -0.3717 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    3.1569   -1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    2.3777    0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627    0.4513   -0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.6665   -1.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701   -0.3610   -0.1164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6396   -1.7491   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -2.2605   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491   -0.0195   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    1.7791   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -2.9968    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544   -1.9848   -1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -0.3066    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645    1.2768    1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    2.0032   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    1.2088    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    0.9892    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    1.7158   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -3.4695    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.4574   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -3.1998   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110    0.9019    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -0.2852    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -2.4638   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -1.7543   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.6209   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -3.2092    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -1.4075   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261   -1.3731    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    0.2815    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    1.0923    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    2.3901   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    0.5939    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.8909   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -4.0463    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -2.2457   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357   -3.5663    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958    1.7780    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5608    0.6145   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894    0.0649    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 28  1  0  0  0  0
 13 21  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439647

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
57
35
19
68
79
61
76
60
7
38
75
63
15
53
25
46
22
44
31
73
41
71
14
8
40
37
52
36
81
85
62
21
27
58
80
43
66
29
49
28
12
24
42
59
16
84
65
72
33
67
54
39
20
23
26
6
5
4
9
83
50
30
77
17
51
47
69
82
56
87
10
74
64
13
3
32
78
2
11
34
48
55
70
18
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.29
10 0.45
11 -0.01
12 -0.15
13 -0.15
14 0.35
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 1.45
20 -0.15
21 -0.15
22 -0.15
23 0.14
27 0.42
28 0.15
29 0.15
3 -0.65
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.65
5 -0.57
6 -0.91
7 0.42
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 11 15 16 17 18 19 rings
6 9 12 13 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006B55F00000001

> <PUBCHEM_MMFF94_ENERGY>
39.9255

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17765169645093127429
10493431 412 18271807887138636081
1100329 8 18411981398938065336
11578080 2 17130982234487330250
12422481 6 18126030332271966771
12633257 1 18199730523783035192
13052359 8 18408035221482898498
13140716 1 18340766064997875696
13583140 156 16950553347047545852
14178342 30 18051707550606442657
14787075 74 17703496744921795665
14866123 147 18336251354855087362
15338160 23 18127110087313905704
16728300 4 17242996974136397794
17138139 8 17842806002717651173
17492 54 18409720738986332151
19591789 44 17617380580879879974
20261772 1 18336265665563888528
20905425 154 17614005092744995867
21041028 32 17978227493280149486
21197605 99 18196953256565227315
21236236 1 18270392906342586242
23419403 2 16915079957782126579
23558518 356 18120373417370061233
23559900 14 18130515167613877860
3052486 1 18336562602191094198
35225 105 17407901831392089090
427121 178 18130511812273969042
4340502 62 18130796620820580201
469060 322 18113609097672595087
5104073 3 18196065912142341000
6438718 38 18130226055146604551
7471813 234 17839726407370428446
81228 2 18339355366247439598

> <PUBCHEM_SHAPE_MULTIPOLES>
456.46
7.7
4.29
1.46
6.11
2.85
-0.08
-2.8
-3.29
-2.57
0.5
0.03
-0.16
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.038

> <PUBCHEM_SHAPE_VOLUME>
264.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$