70357
  -OEChem-05211316523D

 25 26  0     0  0  0  0  0  0999 V2000
    1.7204   -2.7203    0.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -2.1853   -0.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    0.6299    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165    0.4644    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.4715   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    1.9210    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    0.4212   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    0.3478    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -0.2824   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.1101    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    1.0084   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    0.2615   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721    0.1879    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    0.1449    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -1.8376   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    2.7926    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    0.5105   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    0.3787    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532   -1.1175   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    3.1152    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    1.1562   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    0.2276   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    0.0967    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7663    0.0203    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -3.6368    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70357

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.63
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.5
5 0.09
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 15 anion
6 3 5 6 9 10 11 rings
6 4 7 8 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000112D500000001

> <PUBCHEM_MMFF94_ENERGY>
52.7395

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18408602586815349780
10219947 1 18408324397393967196
107287 299 18187373129050140508
11471102 20 18410008823395692373
11471102 22 18335145258456084857
12202030 40 17387439885723672899
12236239 1 17704354368449724237
12326174 3 18270690774571175470
12491281 212 16558488455443140352
13140716 1 18267017435393554720
13538477 17 17346591980943245653
14251717 144 18412260636162558927
15207287 21 17822007635791339923
15219456 202 18113335280553818917
15279307 12 18202562908237504719
15309172 13 18336831999450716896
15775835 57 18337954596580313732
15852999 172 17895187831195874251
16752209 62 16558736902933793357
16945 1 18409729547505306800
18175812 5 17821731675531589893
18186145 218 18272092733474977892
19049666 15 17823694157927158437
19422 9 17632582647297660429
200 152 18272081717326721909
20201158 50 18187366497794663425
204376 136 18265334083028483072
20645477 70 18339917117931210103
21639500 275 18411408536031144357
21730867 7 18334577931909831269
22112679 90 17346591937687708489
22802520 49 17897718773935521325
23236772 104 17703512168259787337
2334 1 18050848024639232828
23388829 49 18200588077747526472
23557571 272 17167867452627911669
23559900 14 16660639610146166746
25 1 18408602565134966796
257057 1 17542209173816258258
2748010 2 18193848260743122110
458136 41 18263946438955376422
528862 383 18411700958858334971
528886 8 18340483460507991720
63268167 104 18342172258691238060
633830 44 18129117734556845332
77492 1 17704071785297552725
81228 2 17400636524801304746
8272917 22 18270971129088948813
9981440 41 16337204241857813256

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.32
2.16
1.04
1.84
1.23
0.04
-1.39
0.09
-1.93
0.05
0.91
-0.06
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.527

> <PUBCHEM_SHAPE_VOLUME>
160.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$