16001362
  -OEChem-04252406283D

 36 38  0     0  0  0  0  0  0999 V2000
    0.3639    0.3069    2.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -3.9655   -0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179    2.2815   -0.3973 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3262    3.5168   -0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889    0.4029    1.7265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    0.4460   -0.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -2.2447   -0.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792    2.3972   -0.2329 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9155    0.1774    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    0.3221    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -1.0776   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    0.5181    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912    0.5513   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    1.3291   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.3334    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    1.2253   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -1.1813   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -0.0298   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    0.6107    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.6806   -1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783    0.7391   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    0.7747   -1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -3.5695   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -4.5447   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    2.2965    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    0.3997    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -2.1118   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -0.1475   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530    0.5865    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -2.1129    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    0.7070   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577    0.8125   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    0.8745   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -4.4198    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -5.5687   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -4.3698   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 23  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  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
 23 24  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
16001362

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.36
11 0.12
12 0.12
13 0.18
14 -0.15
15 0.63
16 0.13
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.57
24 0.06
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.37
31 0.15
32 0.15
33 0.15
4 -0.52
5 -0.55
6 -0.63
7 -0.55
8 0.91
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 12 13 19 20 21 22 rings
6 5 6 10 12 13 15 rings
6 9 11 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00F4295200000001

> <PUBCHEM_MMFF94_ENERGY>
81.2643

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.935

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18270977764824211393
10411042 1 17762055841038527567
107951 10 18341618100668241351
11370993 70 18412546492227711318
11796584 16 18341898477130271502
12173636 292 18410285896173226285
12236239 1 17749104491368034481
12500047 106 18412824698760436238
12553582 1 17832141997594972955
12714826 92 17985841560052839734
12788726 201 17972043805578559522
13540713 5 17840856384176914357
13617811 41 18335980973883663383
14251757 5 18339088205900581460
15042514 8 18192719062576397867
15463212 79 18187922923808845698
15664445 248 16825594198247832541
15842332 3 17822834473088929170
16752209 62 18337942493700226351
167882 2 18121218675798557871
16988056 13 16316662611065568541
18785283 64 17902794059595642539
20642791 178 18121777227568500035
21065201 7 18343018934833125074
23175994 123 17132122376289467736
23366157 5 17829041023149680075
23557571 272 17981599682894779440
23559900 14 18130514067965138860
298252 57 18261116244327774169
312425 83 18191615080092941380
3298306 158 18201719509783730446
4015057 19 16845569850897868384
458136 41 18196376905849157345
474 4 17022907856554321156
5104073 3 15719964665328975552
5385378 56 18123760759862251121
57527295 17 17060058069386285565
602551 16 18268708480077279474
633830 44 17095250245952745300
81228 2 17839448231445513395
9981440 41 18336268934129011617

> <PUBCHEM_SHAPE_MULTIPOLES>
450.51
9.48
3.97
1.42
6.85
5.17
-0.58
-6.49
2.79
-6.42
0.57
1.7
-0.33
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
989.228

> <PUBCHEM_SHAPE_VOLUME>
240.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$