71197752
  -OEChem-04192418583D

 33 33  0     1  0  0  0  0  0999 V2000
    4.1437   -0.9960   -0.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    1.0936    0.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    0.3595   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   -0.2354    0.7696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4319    0.2514   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -0.4542   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263    1.8345   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327   -0.1400    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -1.6643    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644    1.0121    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -1.2045   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    1.0996    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -1.1169   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    0.0351    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.1256   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    0.3808    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    0.7358   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    0.7399    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656   -0.7889    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888   -0.0774   -2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -0.3762   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -1.5137   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.9618   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    2.2376   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    2.4525    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -2.3842    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -2.0373    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -1.6821    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    1.8477    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -2.1089   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    2.0053    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -1.9670   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091   -0.9249   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  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  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71197752

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.09
15 0.63
2 -0.57
29 0.15
30 0.15
31 0.15
32 0.15
33 0.5
4 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043E643800000001

> <PUBCHEM_MMFF94_ENERGY>
50.2563

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17605543367517655373
10608611 8 18335701667290618608
11401426 45 17988917873375277864
11471102 20 18272934920921931112
12138202 97 17967805059683798667
12236239 1 16558755611573847155
12251169 10 8358249371919420589
124424 183 18408039602597311114
12932764 1 18130492077115320203
13288520 33 15195291910745097436
13296908 3 18410300232953414722
13581323 91 16443347567860045747
13760787 19 17675927607852628122
13760787 5 17917441929662793514
14911166 2 18273217504042376092
14943859 89 17458343043896773441
14993402 34 17060338534992778132
15219456 202 18409173233160378467
15653759 3 17968381242119904539
15775835 57 18131066039386000677
16945 1 18260536836259972113
18186145 218 18040718060951455338
18534176 82 18113900485386195795
19026448 4 18040722493399980946
19026448 5 16515685580655608042
200 152 17418092109194509059
20201158 50 18413110545750259579
20279233 1 18410016541631154474
20645477 56 17894352189421153797
20645477 70 17988929925222725126
21119208 17 17346596370230997557
23402539 116 18040708186964144799
23402655 69 18271800177941501493
23493267 7 18186520981916523354
23557571 272 17968948611721247803
23559900 14 18335422362047638274
25 1 18338231540783082905
2748010 2 18053943128196087034
4028521 119 18187916241056362013
4175511 318 17385719210087205895

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.62
1.51
1.12
3.52
0.06
-0.17
0.86
-1.5
-0.38
0.11
-0.66
-0.15
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.91

> <PUBCHEM_SHAPE_VOLUME>
173.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$