3128197
  -OEChem-05072414053D

 20 21  0     0  0  0  0  0  0999 V2000
   -2.6210   -2.7055    0.0609 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    1.7725   -0.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    2.7344   -0.0201 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9386    1.2103    0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698   -1.2991    0.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    1.5319    0.0349 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2257    2.0275   -0.0699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    0.4156   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172   -0.8634    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    0.5147    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    0.8302   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -0.1945   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.8611    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -1.5681    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -2.5453   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -2.9136    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -0.6067    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -2.6911   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -3.3874    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -2.5745   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  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
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
3128197

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.13
11 0.29
12 0.29
13 -0.15
14 0.18
15 0.37
16 0.15
17 0.4
2 0.24
3 -0.52
4 -0.52
5 -0.87
6 0.91
7 -0.41
8 -0.41
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 cation
1 5 donor
1 7 acceptor
1 8 acceptor
5 2 7 8 11 12 rings
6 9 10 11 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>
2

> <PUBCHEM_CONFORMER_ID>
002FBB8500000001

> <PUBCHEM_MMFF94_ENERGY>
63.3095

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.934

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410573950802275283
11680986 33 18411979152559191818
13140716 1 18410294700713959731
13380535 21 18338247032244835824
13380535 76 18337944679437380578
14614273 12 18045485667702101885
14648413 74 18410576180054085722
14790565 3 17691707596934783640
16945 1 18338799030042201833
17990270 104 18410571807888252066
193761 8 18410575106217296531
19973954 147 18410574006647646507
20510252 161 17911243037292263936
20511035 2 18130212800945788598
21501502 16 18410292540287263674
2334 1 18338234989309882435
23402539 116 17479449488273513742
23419403 2 14432705546381259387
23463225 33 18047464805764397400
23552423 10 18334859467058515966
23559900 14 18270694147207764700
2748010 2 18410009922817389463
43471831 8 18192425497150132930
589210 1 18410578408999680894
7364860 26 18342175579091328514

> <PUBCHEM_SHAPE_MULTIPOLES>
273.03
4.2
3.33
0.59
0.25
0.27
0
0.99
0.12
0.32
0.15
0
0.09
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.576

> <PUBCHEM_SHAPE_VOLUME>
154.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$