56337791
  -OEChem-04242400443D

 50 52  0     0  0  0  0  0  0999 V2000
    1.3195    1.5989   -1.7337 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -1.3460   -1.2020 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390   -0.7615    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179   -1.6000    2.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -0.4446   -2.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -3.1788    1.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891   -1.8840   -0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    1.0082    0.7449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -1.5416   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303   -1.0173    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -1.4395    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -0.8569   -1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -1.7018    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -1.1191   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -1.8187   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -0.8580   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    0.5027   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    2.8855   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    2.3742    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    4.2491   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    3.2613    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8677    0.5699    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790    5.1053    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    4.6199    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -1.7961    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3572    0.6552    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -2.8862    2.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -0.3061   -3.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -2.2740    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -2.0300    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933   -1.0150   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -2.8469   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    4.6351   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538    2.8927    2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205    0.8352    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    1.2711   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    6.1644    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    5.3009    2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -2.6042    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -0.9414    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9188    0.3827    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6540   -0.0476    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6448    1.6657    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -3.1456    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -3.6465    2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -2.8532    3.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    0.4670   -3.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -1.2661   -3.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    0.0302   -4.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071   -3.4775    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 50  1  0  0  0  0
  7 29  2  0  0  0  0
  8 17  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 26  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 29  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56337791

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
12
19
14
9
5
25
23
28
2
11
24
4
15
22
20
17
8
18
7
21
10
26
27
16
6
1
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.08
10 0.08
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.18
16 0.15
17 0.33
18 0.04
19 0.23
2 -0.33
20 -0.15
21 -0.15
22 0.28
23 -0.15
24 -0.15
25 0.29
27 0.28
28 0.28
29 0.66
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
37 0.15
38 0.15
4 -0.36
5 -0.36
50 0.5
6 -0.65
7 -0.57
8 -0.57
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 6 7 29 anion
5 1 8 17 18 19 rings
6 18 19 20 21 23 24 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
035BA57F00000003

> <PUBCHEM_MMFF94_ENERGY>
102.5506

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.888

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17975124341528947000
10165383 225 17326932918738300308
11456790 92 18189916244528750721
12156800 1 17617899614491487232
12160290 23 17838070204078365988
12166972 35 18059286660381776275
12549972 3 18041551555021143899
12633257 1 16880462964396508701
12788726 201 18047736119286784114
13004483 165 18341048519849238744
13134695 92 18412260666564894894
133893 2 18056753462900460558
13590594 115 18342168913202371669
14028597 1 17824266990700717922
14466204 15 18268155270819489875
15238133 3 18263943050342179183
15295992 7 18337116756346879275
17980427 23 17346305033808941598
18393751 57 16968301998824505817
20587220 17 15901524421251502193
20600515 1 18189066325855535198
21304303 282 17611734614355897892
2132832 1 17560218336876398023
21864079 5 17911810377224481209
23559900 14 17531531013535674183
3380486 145 18059290946832926206
345986 75 17896869959775679626
508180 173 17979879810691959277
513202 73 17912660003555545350
5171179 24 17914584281900101760
5252454 2 17338182013923469281
6086070 43 18407758145201766707
7226269 152 18119240671675784446
7288768 16 16832086784292630528
79837 15 16826148352836485352
9981440 41 17478030014298360745

> <PUBCHEM_SHAPE_MULTIPOLES>
570.18
10.52
5.66
2.45
1.26
8.85
0.87
-9.56
-2.98
-6.91
-2.66
2.6
-0.62
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1191.765

> <PUBCHEM_SHAPE_VOLUME>
325.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$