56777758
  -OEChem-04242420453D

 37 39  0     0  0  0  0  0  0999 V2000
    1.7849    0.1320    1.6044 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -3.6271   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -2.7923   -1.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    0.2912   -0.7266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -1.7941    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -0.4923    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -2.1129    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -1.1329    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -2.9670    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    1.5925    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    1.4910   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -1.2257   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -0.1103    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1674    0.7267   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    2.7448    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    2.5830   -1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024   -0.2959   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048    0.8195    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718    3.8111    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    3.7334   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -3.0961   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656    1.7215   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -3.1469    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -2.8097    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -3.9246    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -2.0172   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -0.0272    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403    2.8125    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081    2.5330   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6689   -0.3796   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    1.6091    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    4.7124    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    4.5728   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1698    1.3729    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832    2.6956    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971    1.8785   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -3.7240   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 21  1  0  0  0  0
  2 37  1  0  0  0  0
  3 21  2  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56777758

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.04
11 0.23
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 0.66
22 0.14
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
37 0.5
4 -0.57
5 -0.09
6 0.33
7 -0.18
8 0.03
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 21 anion
5 1 4 6 10 11 rings
6 10 11 15 16 19 20 rings
6 8 12 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03625C1E00000001

> <PUBCHEM_MMFF94_ENERGY>
57.797

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17469659299258631529
104564 63 17471578724348854667
11582403 64 15622811868825522456
11640471 11 18118392080501021553
11725454 13 16412089732462613128
121448 382 17697596954421002441
12173636 292 17906730663019813957
12293681 160 17973193684899836734
12788726 201 17613443242409477266
13134695 92 18264769844252654735
13590594 115 18050293557341569785
13681431 1 18270696255060656622
13965767 371 18114166579985377165
14347329 18 15794822448999029741
14955137 171 17838368210184148131
15163728 17 18191880130344779517
1601671 61 18409442575450466418
16988056 13 18191857929875396853
17980427 23 18125687232560732075
1813 80 18054798277581072382
20510252 161 17691131851930259899
20671657 1 18411142411626128791
20715895 44 18117250620603314749
21285901 2 17410777956089394367
21304303 282 17553454265748587476
21524375 3 17901941168915451816
21860390 5 18340477881218724655
22907989 373 17327177061906539095
23419403 2 17411865437787405282
23557571 272 16544406198631205376
23558518 356 18190171476580640155
23559900 14 18272643537197212555
26353 1 17840330838254839358
350125 39 18192166003289022811
4017518 198 17987233512679121534
4409770 3 17040628392989856775
469060 322 17688325898815644067
474 4 18335129930224259585
532947 4 18341057401984272102
6443956 14 18339359652492587904
7364860 26 18342174453430303323
81228 2 17546467582524935458
84936 182 18271522095688287593
9981440 41 18123461941364156827

> <PUBCHEM_SHAPE_MULTIPOLES>
439.88
7.3
5.06
1.35
8.91
1.72
-0.02
-5.27
-0.42
-6.48
-1.14
-0.4
-0.15
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.172

> <PUBCHEM_SHAPE_VOLUME>
244.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$