53452934
  -OEChem-05042402293D

 43 45  0     1  0  0  0  0  0999 V2000
    1.3878   -3.1558    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612   -0.0746    1.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    1.0727   -1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -1.5611   -1.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.9829    0.8777 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1111   -0.4184    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    1.3541    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521    0.1007    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    1.6598   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    0.7910   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -0.9418    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -1.9048   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    2.2274    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    2.8380   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901   -0.4232    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437    3.3987   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    3.7020   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    0.5407    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -0.8941   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    0.5625   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518    1.0335    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -0.4013   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -4.1436   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2770    1.0886   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -5.4682   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -1.5551    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -1.8244    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678    2.0087    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    3.1056   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    4.0733   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967    4.6146   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    0.9179    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095   -1.6452   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    1.7857    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -0.7747   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -4.2410   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -3.8383   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888    1.9613   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8811    0.3286   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8231    1.3811    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -6.2481   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -5.3813   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   -5.7779    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  3  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53452934

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
12
13
3
4
10
9
7
11
6
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.47
11 -0.18
12 0.66
13 -0.15
14 -0.15
15 0.03
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 0.28
24 0.14
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 0.26
6 -0.12
7 0.09
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 anion
6 15 18 19 20 21 22 rings
6 5 6 7 8 9 10 rings
6 7 9 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
032FA08600000001

> <PUBCHEM_MMFF94_ENERGY>
71.0844

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.544

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17905608796288540683
11135609 149 17762588743658891271
12293681 25 17616784675235623606
12633257 1 17677596700546936560
12788726 201 16892591247185929987
13140716 1 18041841826037954329
13533116 47 18131064888894044707
13540713 5 17394715616828415648
13690498 29 17046848352113184622
14790565 3 17317616726916095564
15420108 30 18192701461436090696
15439362 3 18339648944626808356
15664445 248 18198360463306499582
17138139 8 17267758277159004471
17492 89 18341333297899159547
17818456 19 17486500283071040825
1813 80 18049727321527267659
18681886 176 18267015240628765616
20157964 124 18408036317612188749
20715895 44 18189321400111784657
20739085 24 18408597055135063680
21033648 144 17969208113851390501
21304303 282 17697296770624597740
21307412 95 17983610600274966252
21524375 3 17828206824088170024
22149856 69 18200326515484614019
2255824 54 18413112736131164186
22907989 373 17114672267852595092
23559900 14 18343016662537209875
266924 78 18053140360127794875
3060560 45 18411422825909434814
3091708 16 8681532157099994682
38695281 34 18338802333172713582
394222 165 17970341736078088520
397830 11 17968958465542439521
4017518 198 18130792304842892598
4409770 3 16537085009851687347
474 4 18335982055856797017
495365 180 18339919415306436897
59025328 239 17621835904905564927
7364860 26 18410580578037332108
8272917 22 18409729569122776117
9981440 41 18266741479296897481

> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
8.74
5.2
1.31
14.88
6.93
0.25
-5.84
0.08
-7
-2.54
-0.3
-0.1
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1073.976

> <PUBCHEM_SHAPE_VOLUME>
265.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$