53223258
  -OEChem-05072416493D

 31 32  0     0  0  0  0  0  0999 V2000
    3.5188    0.1131   -0.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -2.2492    1.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -1.9127    1.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    1.5314   -1.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    0.7939    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    0.5545   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.3334   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.5634    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -0.5816    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    1.4843    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    1.2538    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    1.7140    1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -0.7244   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -1.0691   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    0.2592   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    1.3578   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -1.6166    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   -1.8050   -1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -0.1768   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    1.8495    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911    1.4356    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    2.2511    2.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -1.5954   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -1.7529   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -0.7909   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    0.1679   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    2.1525   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475   -1.1663   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   -2.0780   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -2.7137   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -2.9443    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53223258

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
32
12
27
20
21
18
25
26
14
4
10
22
7
6
16
29
2
24
28
31
3
23
15
19
11
8
9
17
5
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.28
15 -0.15
16 0.16
17 0.63
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
26 0.15
27 0.15
3 -0.57
31 0.5
4 -0.62
6 0.31
7 -0.15
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 17 anion
6 4 6 9 13 15 16 rings
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
032C1F5A00000001

> <PUBCHEM_MMFF94_ENERGY>
63.7194

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
11137873 295 18060142020066158607
11582403 64 16542343231181162793
11640471 11 15791442725520476124
12186901 62 17603312548402503743
12202030 40 18269564999044421258
12236239 1 15195287589644247512
12363563 72 17774727455108155454
12553582 1 17417551145790736126
13538477 17 16878767426807623105
13544592 145 18411696578155165045
15163728 17 16372961107353899415
15375462 175 17967521389931041273
15534591 1 15575010454583919012
16752209 62 17459454719283713275
16945 1 17822839979242244433
17780758 139 13469013446801923478
1813 80 16414938382612301980
18186145 218 18338226090243153277
18915476 22 17986108737183675096
19049666 15 18341606023114391273
19868273 293 17530679918045986565
200 152 17704071751053755374
20600515 1 18042103475393716908
20645476 183 16587740949642169595
20645477 70 18060411443691619356
20671657 53 17346875633094011060
22802520 49 18335987570209520497
23114952 82 18339923839386755660
23493267 7 16950568761653353849
23526113 38 18342451564973306056
23557571 272 17897165934187356352
23559900 14 18335698352229837940
2748010 2 17609485383027497065
3323516 105 18343575240145215655
4921388 177 17894927225365209774
6049 1 18337397161306949584
633830 44 18267000844040957157
81228 2 17825937393918628747
88987 49 17677595596613597344
9709674 26 18337949099064379342

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
6.93
2.17
1.81
3.34
0.19
0.42
-3.82
-3.13
1.99
0.7
-1.41
-0.37
2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
750.174

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$