55016596
  -OEChem-05072408263D

 29 29  0     0  0  0  0  0  0999 V2000
   -3.5899   -1.4963    1.3521 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1580   -2.0242   -0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541   -0.9448    1.3757 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7066    0.5972    0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934   -1.2908    0.2689 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7777   -0.0951    0.4824 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1372    0.6925    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    1.0666   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -0.1882    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -0.3752    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    0.1063   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    0.4967    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -0.2268   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    1.9474    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    2.1344   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    1.3008   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -1.7007   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -1.3545    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    0.6845    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    0.0619   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    0.3654   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    2.7892   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893    3.1188   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    0.6652   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    1.0948    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    2.3390   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961   -2.0084   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -2.3364   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -1.8891   -2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  CHG  4   1  -1   3  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
55016596

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.52
10 -0.15
11 0.07
12 -0.18
13 0.14
14 -0.15
15 -0.15
16 0.14
18 0.15
19 0.15
2 -0.52
22 0.15
23 0.15
3 -0.52
4 -0.52
5 0.91
6 0.84
7 0.03
8 -0.14
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 anion
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
6 7 8 9 10 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
03477C9400000001

> <PUBCHEM_MMFF94_ENERGY>
52.8696

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.758

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18041550378094701123
10366900 7 17346589764386836216
12553582 1 18268443497490292015
13296908 3 18059864926093278862
14115302 16 17895194355209180557
14386348 63 18131072614675008117
15219456 202 18059299768421087886
15375358 24 18130781222677073557
16945 1 18264214621214404533
19141452 34 18059582429510775375
20201158 50 18131630045774964404
20279233 1 18131632257493081453
204376 136 16916485048449654240
20645476 183 17386021520071445651
20645477 56 18339082579857992217
20645477 70 16988000462368504244
21061003 4 17346877875061730016
21069387 34 17022623057378126530
22802520 49 18199199381687234557
23402539 116 18260260859105170244
23526113 38 17916578726708538088
23557571 272 18410863156894406452
23559900 14 18269278976382990910
2748010 2 18200323117031001319
77492 1 17240207603563027336
81228 2 18056488252754579056
9709674 26 18128817452044400500

> <PUBCHEM_SHAPE_MULTIPOLES>
316.41
7.73
1.98
1.27
3.05
0.22
0.22
1.23
-0.51
-1.66
0.37
0.72
0.55
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.996

> <PUBCHEM_SHAPE_VOLUME>
181.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$