51403951
  -OEChem-05032423443D

 42 44  0     1  0  0  0  0  0999 V2000
   -1.9667    0.0444   -1.9339 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -1.1952    2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -0.3169   -0.9115 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.5013    0.4713    1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -2.1658    1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785   -1.6006    0.7690 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6046   -1.8900   -1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -0.9904    0.3808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -1.3892   -0.6782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -1.4709   -0.9284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5703    1.1884   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    0.3010    0.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9251   -2.0077   -0.2318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5086   -1.3878    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    1.8832    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    2.2521   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    0.1347    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -1.5221    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -0.7667   -0.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7739    0.6671   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187   -1.4878   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    1.6560   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.9971    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655    2.9750   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    2.3159    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    3.3050    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -2.2281   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    0.7094    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -3.1004   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    2.5850    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    1.1770    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    2.4593   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    1.8356   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327    2.8784   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    2.9215   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -0.8266   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -0.7482   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.4113   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    0.2555    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    3.7451   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    2.5728    2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    4.3318    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  CHG  2   3  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51403951

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.45
10 0.44
11 0.23
12 0.19
13 0.28
14 0.58
17 0.91
18 0.57
19 0.1
2 -0.57
20 -0.14
21 0.91
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.9
36 0.37
38 0.15
39 0.15
4 -0.9
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.9
7 -0.9
8 -0.59
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 19 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 11 15 16 hydrophobe
3 3 4 17 anion
3 6 7 21 anion
6 20 22 23 24 25 26 rings
7 1 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
03105CAF00000001

> <PUBCHEM_MMFF94_ENERGY>
72.5547

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.361

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18113627746083094131
10498660 4 18195243540656326813
11595378 159 15936401247742031445
12107698 1 18411413973475325055
12166972 35 17775005652798361914
12403259 415 18114462284415119013
12422481 6 18122310646255131584
12633257 1 18271813401628626695
12788726 201 17687179795530710570
128993 33 18337391642537822156
13134695 92 17846777382835090472
13140716 1 18337668715120488866
13224815 77 18263637523374628468
14466204 15 18263071120800478674
14468879 13 18190742131609607049
15238133 3 18042403522267314458
15295992 7 18333739026065799426
17349148 13 17060339574396443542
17980427 23 17701792528259097762
18981168 100 18261660575951141724
192875 21 17632583721102898498
19930381 70 18342454837912374229
21033648 29 17603575323233981061
221357 26 18340492175080791188
23227448 37 18341890822817873151
23557571 272 17533226502929672138
23559900 14 18114187453267271494
238 59 18272651289882531612
350125 39 18408889516305775716
3524813 1 18335139760919200924
474 4 18261950863852616389
5104073 3 18337113461938236747
5252454 2 18198626729487594104
5895379 119 17131289951793256176
7808743 9 17829894583364688804
9971528 1 17989205911468685894
9981440 41 17765422537415820786

> <PUBCHEM_SHAPE_MULTIPOLES>
493.74
9.74
3.24
1.55
4.13
1.48
-0.12
1.44
0.54
-3.47
-0.11
0.21
0.01
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.822

> <PUBCHEM_SHAPE_VOLUME>
277.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$