67832777
  -OEChem-04262405543D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.0142   -2.6633   -0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966    1.5437    0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    1.5330   -0.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225    1.3427   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -0.6250   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    0.7809   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896   -1.3513    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -1.2859   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -0.5762    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    0.9209    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    1.4189   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -0.7037    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    0.6814   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    2.9938   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -2.8471    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583   -1.1626    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    2.5031   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   -1.2716    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    3.3298   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    3.3404    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    3.4427   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -3.2381    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -3.2922   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -3.2028    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -0.6933    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -2.2346    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604   -0.9930   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -3.0006   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    0.8069    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    2.3525   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67832777

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 0.62
11 -0.15
12 -0.15
13 0.1
14 0.3
15 0.14
16 0.14
17 0.15
18 0.15
2 -0.57
28 0.45
29 0.4
3 -0.48
30 0.4
4 -0.9
5 0.03
6 0.12
7 -0.14
8 0.05
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 4 cation
1 4 donor
6 3 5 6 8 9 10 rings
6 5 6 7 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
33

> <PUBCHEM_CONFORMER_ID>
040B0BC900000001

> <PUBCHEM_MMFF94_ENERGY>
63.0009

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16392962796137905930
10608611 8 18338514144919785764
10967382 1 18338799017141527662
11132069 177 18412258463078146168
11680986 33 18265056842441035987
12382932 28 18411138026042526545
13140716 1 18265902358720031923
13380535 21 18339089193737771808
13380535 76 18409445907923367618
13897977 150 18338795602911650181
14614273 12 18187916300652861796
14790565 3 18193858134916082041
15196674 1 18410575080373386368
15442244 35 18050284765242658826
15536298 74 18343021060562446238
15775835 57 18413113839837259736
16945 1 17978509737213722519
193761 8 18194401087084132334
20510252 161 18343868830908352153
20588541 1 18338801233397523371
21267235 1 18410019852866544042
21501502 16 18339077090504204906
2334 1 18410855456170902063
23366157 5 17969226646946573602
23402539 116 18270953673782857911
23419403 2 15955743727332686097
23463225 33 18408321094421360456
23559900 14 18198619939761373702
238 59 16454570021036563765
2748010 2 18410577249648447063
2897 32 18409168775031693894
335352 9 18122626054644366614
34934 24 18411410744018854855
353137 74 18408879646333545472
43471831 8 18407755945898689266
5104073 3 18410292493047626312
528886 8 18267298910117258946
53812653 166 18342736329652515240
589210 1 18194401087226531154
7364860 26 18269554927868546494

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
5.08
3.07
0.6
0.35
0.18
0
-0.63
-0.08
-0.14
0.01
0.01
0.01
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.818

> <PUBCHEM_SHAPE_VOLUME>
170.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$