703514
  -OEChem-04182403003D

 33 34  0     0  0  0  0  0  0999 V2000
   -1.1968    1.4806    0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -2.5011   -1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8154    0.8009    0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -1.1440    2.5035 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0692   -1.6691    1.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    1.1986    0.5028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740   -0.8122   -0.3015 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -1.0454    1.4865 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0990   -0.5418   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.8015    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -1.3918   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    0.4341    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -1.0081   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -0.0365   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    2.5151    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -0.2688   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380   -0.7478   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   -0.1940    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    0.7992   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    0.4983    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    1.4914   -1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    1.3410   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -1.9873   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -1.3668   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064    2.8058    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    3.2580    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    2.4948    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    0.7064   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -1.7254   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    0.9265   -2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979    0.4095    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    2.1475   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    1.8803   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  3  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  3  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
703514

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.62
11 0.62
12 0.69
13 -0.15
14 0.03
15 0.3
16 -0.15
17 -0.18
18 0.13
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.52
5 -0.52
6 -0.42
7 -0.49
8 0.91
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 7 donor
6 14 18 19 20 21 22 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000ABC1A00000001

> <PUBCHEM_MMFF94_ENERGY>
81.0989

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.755

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16271934787442644399
10498660 4 17846223232726775128
10670039 82 18129677296182107228
10912923 1 18261386784391718871
114674 6 15719668750244006968
11595378 159 18335700511881203361
12107183 9 17832139420624248826
12236239 1 18333731333773824398
12390115 104 17488482779998397393
12403259 415 16558749061216152526
12403814 3 18113901542264843853
12596602 18 18114186358335428307
12616971 3 18113893866625399190
12730499 353 15841554089169737206
12788726 201 18413392046960881083
12969540 114 16343696595957941245
13533116 47 17167864127706020305
13583140 156 17822585987814307225
13631057 29 17607814111857290691
13675066 3 14706926267388947254
14252887 29 15864067659522224686
14341114 328 18334858329203288936
14739800 52 18198608004142301880
14849402 71 18189048854667546576
15142526 21 17753618141952458140
15806764 133 16773803640125580392
17357779 13 15339126723413867186
19377110 9 18187928421309163795
20511986 3 18334564772172637493
20645477 70 16298376972939329546
20715895 44 17685485456269901045
21033648 29 16487251071256943138
21065198 48 18333448724862437458
21065201 7 17917996091876127518
21792961 116 16199889314794417572
221357 26 14548743871791742032
22289505 5 15339125624086874904
23557571 272 17489313030918799687
23559900 14 17844535400689423198
300161 21 18334572460269189533
341906 21 18202278082901342912
34797466 226 17203057394683132996
38570 142 17678766603179632700
4340502 62 17313395538487969841
474 4 17749961075899104100
5281201 14 14764354812312311424
542803 24 18335142011529329038
633830 44 17969241047902858790
6823239 73 17560801073944839448
7808743 9 18202004330381429360

> <PUBCHEM_SHAPE_MULTIPOLES>
408.46
12.55
1.98
1.57
2.05
0.21
-0.55
3.88
-0.83
1.86
-0.12
-2.32
-0.33
-2.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.808

> <PUBCHEM_SHAPE_VOLUME>
221.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$