40504491
  -OEChem-04162402163D

 25 25  0     0  0  0  0  0  0999 V2000
    4.1568    0.5427    0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -0.9182    0.6460 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3700    1.2886    0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -0.0945   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -0.3181   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    1.1700   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -1.1449    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156    0.3337    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    1.3842   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853   -0.9308    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -1.3558   -1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363    0.3834    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567    0.2347    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616   -0.5751    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    2.0010   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -2.1363    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    2.3709   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -1.7898    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -2.3629   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -1.2032   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152   -1.3041   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    1.1320    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999   -0.2293    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134   -1.3731   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127   -0.9328    1.4912 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 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40504491

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.14
12 -0.4
13 1.05
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.9
22 0.15
3 -0.9
4 0.03
5 -0.17
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
026A0CAB00000001

> <PUBCHEM_MMFF94_ENERGY>
49.4014

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.5

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14189578533059957176
11471102 20 18333729117750008684
12032990 46 18187082824227343626
12251169 10 18412262852239122087
12500047 106 17131825486685590286
13214271 11 18334293167378581599
13675066 3 18412825802371891512
13760787 5 18113329834883369534
13922767 16 18413107264316312528
14252887 29 18340212908007687106
14897335 6 18060419105744658743
14943859 89 17632858633190251874
15375462 189 18335974316383686874
15775835 57 18272933838310649577
16945 1 17968081058735053190
17844478 74 17312817169417384997
18511873 20 18342739641230451812
200 152 18411692219285579615
20233049 118 17775283841782037720
20645477 56 17632856442915050112
20645477 70 18268144271398104647
20871998 22 18265336101773849606
22094290 60 14056993910571490918
23402539 116 16917344814533865169
42 15 18333452036377161720
4463277 17 18334577932769843268
5104073 3 18335986444970560745
53655031 270 18411136909720333600

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
8.64
1.36
0.84
0.14
0.05
-0.14
0.28
2.06
-0.15
-0.19
-0.3
-0.17
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
559.496

> <PUBCHEM_SHAPE_VOLUME>
155.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$