51049633
  -OEChem-05132411503D

 22 23  0     0  0  0  0  0  0999 V2000
   -3.8005    0.0001   -0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -2.1374   -0.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    2.8087   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    0.7782    0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    0.3170    0.1931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -0.7826   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    0.5000   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -1.0057   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363    0.1919   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674    1.6716   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -1.8540   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229    1.4273   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -1.6042    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731   -0.2844    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710   -0.0738    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    0.0471    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    2.3011   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8820   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -2.4300    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4452   -0.2497    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393    0.8660    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517   -0.9061    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51049633

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.47
11 -0.15
12 -0.14
13 -0.15
14 0.38
15 0.28
16 0.48
17 0.15
18 0.15
19 0.15
2 -0.57
3 -0.57
4 -0.62
5 -0.56
6 0.09
7 0.4
8 0.47
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 4 6 7 11 13 14 rings
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
030AF4A100000001

> <PUBCHEM_MMFF94_ENERGY>
42.1002

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410854352163931430
11132069 177 18411975884294567480
11680986 33 18122901203292778433
12032990 46 18337116678747226495
12251169 10 18341618135317609803
12382932 28 18411698781299444443
12390115 104 18058183729828404416
12403814 3 17676203572159191405
13140716 1 18267027352288509233
13214271 11 18341046406050498710
13221675 6 18410575080426328815
13380535 76 18410292497474987630
13862211 1 18410287025522985790
14614273 12 18115861923698445396
14787075 74 17968668231855917115
15048467 5 17560805411634643241
15196674 1 18338516322446826495
15209294 21 17774451481873982737
15375462 189 18186796989268140170
15536298 74 18270962332832727670
16945 1 18411129221380538679
17844478 74 18041002804451019397
193761 8 17833830855959885399
20510252 161 18199749150296698104
20588541 1 18413389825845701063
21029758 11 18342729715809275421
21029758 27 18187653521922316293
21267235 1 18410019839928784230
21501502 16 18123747561105646194
2334 1 17906451383056293037
23402539 116 18342728620222940919
23402655 69 18270668776181293205
23463225 33 18408322181100846958
23557571 272 18201449034592492772
23559900 14 18053092922857808902
25610 137 18337391547869063596
2748010 2 18122617516302252797
3312278 4 18408602569545991594
34934 24 18410003325953597935
353137 74 18263638481062580136
43471831 8 18262233305651169234
5104073 3 18265331712026863704
528886 8 18411974775961201890
53655031 270 18409729551879343450
537710 114 18335709355276842884
53812653 166 18343297089462525538
8809292 202 18260550077465051011

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
7.02
2.1
0.67
2.62
0.42
0.06
-0.07
1.31
-0.3
-0.15
-0.3
-0.02
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.469

> <PUBCHEM_SHAPE_VOLUME>
159.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$