53896427
  -OEChem-04252405363D

 33 35  0     0  0  0  0  0  0999 V2000
    1.9965    1.8861    0.6189 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491   -1.0810    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    2.9911   -0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851   -2.3603    0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6749   -0.7891   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -0.0700   -0.6009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.5362    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -0.4142   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    1.1116   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.9773    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    0.3328    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423    1.7410   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -1.6099   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178   -0.8590   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1453   -1.8191   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -0.2661    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    1.5153   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500   -0.4335    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -0.9715    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934    0.8099   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034   -1.1690    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863   -0.0585    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    1.1141    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -2.3666   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003   -2.7425   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.7000    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    2.4794   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -1.9340    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747    1.2456   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952    0.8734    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    0.0891    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0244   -0.4006    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3357   -2.8484    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 21  1  0  0  0  0
  4 33  1  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53896427

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
17
10
5
19
18
4
14
7
3
6
11
13
2
9
15
8
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.09
11 -0.15
12 0.57
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.36
20 -0.15
21 0.63
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
33 0.5
4 -0.65
5 -0.57
6 -0.57
7 0.04
8 0.23
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 21 anion
5 1 6 7 8 9 rings
6 10 16 17 18 19 20 rings
6 7 8 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
033664EB00000001

> <PUBCHEM_MMFF94_ENERGY>
70.3956

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.803

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341320172747466376
106641 1 17060050484357989610
10835480 77 18410847750778832684
11796584 16 18261670368133730523
12166972 35 17530687631849533180
12236239 1 16081090351181472024
12516196 113 18272088292473337136
12623949 98 17560252314679519638
12633257 1 15769770277890573085
13288520 33 18334857221418244189
13402501 40 18411702088382324066
13533116 47 18059575844951241145
13685833 64 18410014351239940595
13740256 8 18410294717956950061
13911882 115 18059862718928800182
14341114 328 14836404744086378487
14386348 63 18410857641971548161
14790565 3 17185878835665098724
14848160 23 18409164402886952726
14849402 71 16343126065656099848
15183329 4 10881394314844735348
15196674 1 18411139121396460325
15352361 1 18410577288324232143
15927050 60 17552635168874239100
17492 89 18124596375999425998
19141452 34 18272653498017935367
19489759 90 17749107773097244255
200 152 17917426501744900145
20028762 73 17989203784869570687
20261772 1 17917708007002640734
20281389 69 10952050044141840546
20374829 77 18334295353432578097
20403669 9 18410579482941997495
20645477 70 18409448119631006496
21049683 271 18339927117048559400
21054139 6 17749106682297163130
21267235 1 18410579491304799375
21365058 27 16056880248042173628
21623969 137 18131633374643780782
22224240 67 17060614516769900318
23198884 109 15068621587145958407
23402539 116 18260545593545489708
23522609 53 18122659173206861824
23559900 14 18408877430189092609
26918003 58 18342737386251406081
2838139 119 8718827557207224355
2871803 45 18260548913518156291
3004659 81 17967812764559546596
329604 57 18335426772472746476
335352 9 18335419063723810133
3421961 26 18342176725626596377
4073 2 18337957792078134432
4325135 7 18260270772406680404
465052 167 18343305889919080350
5104073 3 17986388889631894034
5283173 99 18187639146572143141
5718773 13 18338513148994229959
59682541 35 18272359898611954978
59682541 52 13407062657834787698
59755656 215 18261109656043620859
636775 8 18200042721241654006
9709674 26 18189902096568541915
9862886 166 18113339734108130290

> <PUBCHEM_SHAPE_MULTIPOLES>
428.14
15.71
2.23
0.85
1.06
0.56
0.01
-8.88
1.85
-0.87
-0.04
0.1
-0.11
1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.624

> <PUBCHEM_SHAPE_VOLUME>
235.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$