38353904
  -OEChem-05092411053D

 23 23  0     0  0  0  0  0  0999 V2000
   -1.1892    1.6565   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454   -2.0249    1.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -1.2497   -1.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -0.5473   -0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -0.0419    0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -0.1994   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    0.6150   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -1.1886    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    0.3886    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.2628    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    0.1725   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173    1.5671    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -0.4945   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901    2.6095    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790   -2.0568    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020    1.1456   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -0.5625   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    0.2324   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    1.8372    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    3.4826    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    2.9310    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    2.2538    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -1.8391   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38353904

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
6
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.14
11 0.14
12 -0.29
13 0.71
14 0.14
15 0.15
19 0.15
2 -0.57
23 0.5
3 -0.65
4 -0.57
5 -0.23
6 -0.12
7 0.62
8 0.62
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
5 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
02493BF000000001

> <PUBCHEM_MMFF94_ENERGY>
37.876

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16830397371933860712
12423570 1 15616660758097398357
12524768 44 18192992853338988729
14648413 74 18196652010761841513
14761567 1 17974551512507477925
15207287 21 18412542111261115214
15219456 202 18267585891099572752
15279308 132 18260266373463467882
16945 1 18130801082695364963
18186145 218 18335688460856819437
20201158 50 18341899580034617518
20511035 2 18050005794400530956
20645476 183 16443068330461394555
20871998 184 17113252798277845273
21061003 4 17988376909396439394
21501502 16 18195526123823874250
21947302 44 18270394026527515760
22802520 49 18336553810276747651
23402539 116 18187638107200054886
23493267 7 16153425005027895545
23559900 14 18334016095376449462
2748010 2 18044092573764155539
5084963 1 18334577957737780821
5255222 1 18187915145644132457
528886 8 17458065958371461839
5337951 7 18341055197874738760
53812653 166 18261108569574384041
77492 1 15769506412074080144
81228 2 17983880890455249720

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
4.19
2.11
1.18
1.4
0.9
-0.01
-0.33
1.02
-0.82
-0.67
-0.13
-0.15
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.231

> <PUBCHEM_SHAPE_VOLUME>
147.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$