54677846
  -OEChem-04192417083D

 20 21  0     0  0  0  0  0  0999 V2000
   -0.7775    2.5387   -0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    0.9489    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -1.7923    0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -1.6233   -0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234    0.5621   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -0.8388   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    1.1615   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    1.3024    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226    0.3893    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -1.4824   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -1.0987    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    0.6611    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -0.7285    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -2.6339   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    2.3895    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -2.5673   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    1.2519    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989   -1.2223    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148    2.8002   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272    0.2185    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677846

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.15
11 0.62
12 -0.15
13 -0.15
14 0.37
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
20 0.45
3 -0.57
4 -0.55
5 0.03
6 0.12
7 0.05
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
48

> <PUBCHEM_CONFORMER_ID>
0342515600000001

> <PUBCHEM_MMFF94_ENERGY>
32.1314

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411976970805625560
10967382 1 18338516322394046470
11132069 177 18413102857901081704
12032990 46 18338242668569028339
12382932 28 18412824698417674984
12524768 44 18340774745068583207
12897270 3 18411136935352811860
13380535 76 18340483348891511551
13897977 150 18412258449892596213
14325111 11 18410855486140740584
15775835 57 18410018719147840432
16945 1 18338516309651634342
17844478 74 18113911454616501745
193761 8 14591802534026584494
19973954 147 18411139108701222110
20201158 50 18341048527906611670
20871998 184 18201721764551558631
21501502 16 18410293622829817458
2334 1 18338799038637463151
23402655 69 18269541781226803109
23463225 33 18408604785775282158
23552423 10 18260831526866876606
23559900 14 18342738482522854614
241688 4 18409729586054530769
2748010 2 18411698832807169631
3312278 4 18410295826058330616
5084963 1 18058444314162671776
528886 8 18411695474132168698
53812653 166 18343298193116282816
6333449 129 18412259545072086607
8809292 202 18334582313003722954

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
4.49
2.11
0.59
0.4
0.33
0
-0.48
0.04
-0.62
-0.01
0.06
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.139

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$