16777507
  -OEChem-04232423383D

 35 36  0     0  0  0  0  0  0999 V2000
   -5.9367    1.2538   -0.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    2.0348    0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -3.1897    0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -2.6814   -0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    2.0890    0.0526 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2038   -0.0548   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -0.1187    0.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060    0.9038   -0.0596 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2705    0.1204    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -0.9298   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    0.2552    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353    1.4300    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.6704   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    0.8089    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    0.6391   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    1.6892    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    1.0304   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -1.0521    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816    0.4980   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081   -1.5843    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895   -0.8094    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -2.3092   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2272    0.6468   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -1.0912   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    2.2986    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -1.4889   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    2.7213    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    2.0491   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -1.6809    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -2.5994    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0635   -1.2846    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2914   -0.2143   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5162    0.3940    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9467    1.3892   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.1180    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 35  1  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
16777507

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
12
11
1
8
10
13
7
4
15
16
19
14
20
2
6
17
9
5
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.09
11 0.09
12 -0.15
13 -0.15
14 0.54
15 0.13
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 -0.15
21 -0.15
22 0.63
23 0.28
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
35 0.5
4 -0.57
5 -0.52
6 -0.52
7 -0.55
8 0.91
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0100012300000003

> <PUBCHEM_MMFF94_ENERGY>
89.2457

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.966

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17989204845804730369
10411042 1 17907015072288369630
10595046 47 18343016671617566173
10835480 77 18335978697514449669
10906281 52 18115327633898584368
11315181 36 18201725084809406201
11488393 25 17559135197875659414
11578080 2 16879616086496576502
11719270 70 18412257320854514562
12107183 9 17550113563229898985
12236239 1 17489872626402659033
12516196 113 18131630097652396625
12788726 201 17346039957613550777
12838862 33 18269537442835157912
13073987 5 18339085891873467481
13402501 40 18408323302319452241
13533116 47 18272084942862927115
13836976 161 18409452501003908076
14790565 3 18266464398203995020
15183329 4 18412258407887272905
15196674 1 18410857659162389139
15375358 24 18334860519752804035
17980427 23 17531532108245283469
18222031 100 15123782977562879561
18335252 98 18335143116438808451
18608769 82 18261960760560255283
18681886 176 18338233881704289944
200 152 18059857264093246769
20645477 56 18113898256794112629
20645477 70 18200594696471692271
21033650 10 16010161860668845701
21267235 1 18411429430978233736
21709351 56 18335135448909114621
22224240 67 18342449379183176888
23402539 116 17967811682143313997
23557571 272 17458623380807676685
23559900 14 18410569626261338625
239999 70 18272940401463965390
2871803 45 18412267198883136638
300161 21 18260544520278126873
3004659 81 18187364268501304747
335352 9 18413110563974374092
33824 294 18411139117354687618
34934 24 18410852166321158707
3545911 37 18408041810416281285
4072396 5 18336254683490852978
4073 2 18041284347904841459
4214541 1 18335139808707231417
42630746 31 18343021069453087334
474229 33 18412547647684611842
5104073 3 18261963942619020211
5283173 99 18188766137943900213
542803 24 15574712512581393001
5486654 2 18342742948566214428
59755656 215 18409169883375882030
9709674 26 18335989705378453203

> <PUBCHEM_SHAPE_MULTIPOLES>
428.15
15.05
2.45
0.7
7.82
1.53
0.01
-5.1
-1.62
-1.92
-0.04
0.35
0.09
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
926.108

> <PUBCHEM_SHAPE_VOLUME>
234

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$