5844771
  -OEChem-05251319383D

 46 50  0     1  0  0  0  0  0999 V2000
   -6.6058    2.4158    0.2159 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -2.5798    0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -3.1259   -1.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2586   -0.5483   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    2.1547   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -3.0588    1.0279 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6033    3.5403   -0.7081 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0308   -2.4272    1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824    2.1108   -0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    0.1526   -0.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -0.0718   -0.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -2.1847    0.8506 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9731    2.3948   -0.3542 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8406   -2.0021   -0.3340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0676   -0.8001   -0.8380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9757   -0.6724    0.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0179   -3.1273    0.2475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5962   -0.8680   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -2.1912   -0.1734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3385   -3.9372   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348    0.0776    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    1.5319    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777    2.2839    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    3.6638    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7656    3.8762    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    0.9975   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.6863   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    1.6810   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   -0.5880    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -0.8806    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926    1.3885   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798    0.1077    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -2.3662   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990   -0.3725   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138   -0.5877    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162   -3.7378    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -2.2108    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322   -4.8731   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -4.1538   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -0.9818   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    1.9073    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    4.4602    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939    4.8192    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    2.6710   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -1.3483    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328   -0.1205    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 26  1  0  0  0  0
 11 40  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 32 46  1  0  0  0  0
M  CHG  4   6  -1   7  -1  12   1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
5844771

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
52
22
17
19
46
65
21
57
64
84
59
30
81
4
82
5
16
75
63
85
14
80
29
47
89
72
53
28
78
45
8
76
11
38
3
6
24
74
55
18
48
9
60
86
69
2
26
23
58
61
7
27
88
32
20
56
40
13
51
83
70
33
50
10
62
37
15
67
73
12
44
79
42
49
25
68
41
35
71
39
77
66
31
34
43
87
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.08
10 -0.51
11 -0.37
12 0.91
13 0.91
14 -0.19
15 -0.1
16 -0.1
17 0.38
18 0.39
19 0.62
2 -0.56
20 0.28
21 0.65
22 -0.05
23 -0.15
24 -0.15
25 -0.11
26 0.54
27 0.09
28 -0.15
29 -0.15
3 -0.56
30 0.13
31 0.13
32 -0.15
33 0.1
34 0.1
35 0.1
4 -0.57
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.52
7 -0.52
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 7 anion
1 8 acceptor
1 9 acceptor
5 1 22 23 24 25 rings
6 27 28 29 30 31 32 rings
9 2 3 14 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00592F2300000001

> <PUBCHEM_MMFF94_ENERGY>
98.5912

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.345

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18337670935633956782
10939801 23 18410578426317057380
11135926 11 18261943151056840726
12107183 9 18265329517341039250
12422481 6 18116997680745058087
12788726 201 17846506906716101488
13073987 5 18335703879135433611
13785724 45 17836086667796148030
14020679 6 17822865164862559755
14466204 15 18269837528226948137
14790565 3 18338237050999309275
15064981 113 17703781497200724877
15776043 110 18115591422347339322
16110190 28 18407757032213892868
16112460 7 18334574633596760528
16120349 21 18121778335991666402
16758388 162 18043805377680510761
17818456 19 18411140229545372093
20580484 21 17763749789293925705
21403212 168 18191016803927897435
21421861 104 18041548158245325738
21703447 108 17482254312371348627
22122407 14 18262525792765713403
22889206 1 17029370567397004163
23522609 53 17823434836824914740
3117164 225 18409729525861626426
4073 2 18115592685568760146
4144715 1 18335150799054477163
4197921 191 18408604790218390761
5104073 3 18186235152027857314
513202 73 16879627068653800023
6327066 14 18410855431002940037
6328613 192 18410293622735378644
7226269 152 17989210326389085497
9981440 41 18338244765625860179

> <PUBCHEM_SHAPE_MULTIPOLES>
595.52
18.22
5.16
0.91
11.46
0.24
-0.01
-13.71
-2.79
-3.01
-0.11
0.15
0.32
-3.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1310.429

> <PUBCHEM_SHAPE_VOLUME>
323.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$