54699095
  -OEChem-04192422153D

 30 31  0     0  0  0  0  0  0999 V2000
   -2.2041    2.8152    0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -1.6444   -0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -1.3088    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -0.3580   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135   -0.3742    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    1.0104    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    0.1020   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -0.8107    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    1.9144   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    1.4633   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    1.4546    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -0.8943   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    0.5662   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -2.7409    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -1.7785    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.5836   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -1.8751    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    2.9878   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    2.2167   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    0.8859   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538   -2.9972    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -3.0046   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -3.3326    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766   -1.9732    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -2.2884   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -2.2399    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    0.0729   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025    1.2336    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863    1.1960   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647    2.9689    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54699095

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 0.05
12 0.62
13 -0.14
14 0.3
15 0.37
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
3 -0.48
30 0.45
4 -0.84
5 0.12
6 0.03
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0342A45700000001

> <PUBCHEM_MMFF94_ENERGY>
60.5588

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413665803697036448
10616163 171 18411704313697609990
10967382 1 18122625217152104225
11132069 177 18337948996212004432
12032990 46 18411422812544543206
13140716 1 18122348153080719034
13380535 76 18196087738322125957
13583140 156 14333137342551407135
14115302 16 17895761827657793159
14144814 61 18410573981167830778
14325111 11 18338517439481422664
15196674 1 18410573968108861922
15442244 35 18337390435894364714
15536298 74 18270682099101578472
16752209 62 18337658755196447531
16945 1 18338517555092001353
17804303 29 18342179981258869992
19422 9 18261396615956552428
19591789 44 16324579086521823332
200 152 17988352750400520063
20510252 161 18343865498024111080
20711985 365 18409730689892819573
20871998 184 18273495671561985807
21029758 11 18343013428342413625
21267235 1 18409739482065622114
21501502 16 18410863186859106676
2334 1 18338797801676501290
23402539 116 18271800272346379719
23463225 33 18409168788217282630
23557571 272 18272380771852521116
23559900 14 18127126365297823126
2748010 2 18195252117842868239
335352 9 18050285865017797140
43471831 8 18262515884049574019
5104073 3 18411699855478891794
54173680 148 18337392750412615659
7364860 26 18124877013035397296
8809292 202 18189899896949661643
9709674 26 18412549808095762638

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
6.51
2.66
0.59
4.42
0.15
0
1.22
0.05
-1.34
-0.02
0.03
0
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.831

> <PUBCHEM_SHAPE_VOLUME>
172.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$