51418257
  -OEChem-04252423213D

 32 34  0     1  0  0  0  0  0999 V2000
   -0.3548   -1.8258    1.5339 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523   -2.7633   -1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -1.2004   -1.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    1.0997   -0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -1.8450    2.7813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -1.3245   -0.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4684    0.1469   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -0.0826   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950    0.5464   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    0.9187    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -1.8001   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    0.0023   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    1.9479    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.1451   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    1.3234    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    1.0297    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338    2.0002    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    0.5208   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    1.6991    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    1.2978   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -1.8363    2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -1.8778   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -1.6849   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -0.7555   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    2.7438    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -0.4553   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    1.6401    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820    1.0675    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135    2.8082    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    0.2094   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    2.3034    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076    1.5904   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 21  3  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51418257

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.27
10 0.18
11 0.57
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.59
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
4 -0.63
5 -0.56
6 0.35
7 0.3
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
6 8 10 12 13 16 17 rings
6 9 14 15 18 19 20 rings
7 3 4 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0310949100000001

> <PUBCHEM_MMFF94_ENERGY>
75.4158

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18044390339335847489
10498660 4 18273213058931235477
11370993 70 17775287170608331156
11578080 2 15696301030949764787
12173636 292 18130788962403547581
12592029 89 18130520625599893775
12644460 14 18192442878682209577
12788726 201 17320162113481831010
133893 2 17242700200834526242
13583140 156 17967523602071527917
14251757 17 17488759877717455596
14787075 74 17972887144335256539
14955137 171 18048310051408310498
15309172 13 17167865296069129684
15534591 1 18336266829014917387
16945 1 18271246148049266853
1813 80 17755850923376728418
18186145 218 18059580156750499764
200 152 14836136446196049716
204376 136 17530974608726900216
20602899 9 17131848563534413254
21524375 3 18408611348359002372
21756936 100 18115033016928485920
23175994 123 13830140472595278549
23402539 116 17988921193010984388
23419403 2 17112760947102739802
23526113 38 16845859009201708662
23558518 356 17977659045837141808
23559900 14 17704077300636999924
2637199 183 18342468005891785148
276578 36 18113339695737968872
298252 57 18271815617752792646
394222 165 18336550400030634153
404807 14 16262385289013151758
4340502 62 17821736026892435355
458136 41 17386009451113325330
474 4 18113625594225286156
59755656 520 18113623412793200314
633830 44 18261117391405880020
69090 78 18131635603278042436
7364860 26 17913780409776300599
7495541 125 14620503558677668029
81228 2 18048596216014248772
8272917 22 17531244994208776929
9709674 26 17702951460332114092
9981440 41 17477196606455994680

> <PUBCHEM_SHAPE_MULTIPOLES>
415.21
7.79
2.54
1.91
0.13
1.14
-0.51
-5.85
0.56
-0.08
-0.8
0.98
1.56
-1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
892.949

> <PUBCHEM_SHAPE_VOLUME>
225.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$