676694
  -OEChem-05231309433D

 22 23  0     0  0  0  0  0  0999 V2000
   -2.8744   -0.3997    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    1.6478   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    1.6960   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    0.3496   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.3312    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -0.3110   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690    0.6531    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -1.7401    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -1.7086   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    1.8893    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    0.4159   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    0.2531    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    2.4357   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360    0.4772    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -2.3027    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -2.2880   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    2.8880    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -3.5011    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    0.8649    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251   -0.5167    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    0.8646   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
676694

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.3
11 -0.15
12 0.63
13 0.28
14 0.27
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 0.03
4 -0.15
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
000A535600000001

> <PUBCHEM_MMFF94_ENERGY>
29.391

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411135840088854118
10465860 228 18269847427878541721
10608611 8 18262796259952142861
10967382 1 18410575093263563013
10980938 120 18411136913798867051
11471102 20 18410569557478025517
13380535 76 18338232768859211242
13380536 305 18411143532412197934
13897977 150 18410009979068676139
14251717 144 18411412904429531375
14325111 11 18410574015548668001
14911166 2 18340217344840422206
15219456 202 18261106319217431197
15442244 35 17908425753810638753
15775835 57 18271810159028519053
16945 1 18410856572677828166
17990270 104 18194119616444885899
18186145 218 18343589538054394493
19021347 11 18410292497316413754
193761 8 16825588086820989834
19973954 147 18266741281617754713
20559304 39 18339922610672005498
20645477 70 18340482262834595599
20871998 22 17982171115372122014
21040471 1 18338517572735918784
21501502 16 18266180522219032145
21524375 3 18339640148084970690
2334 1 17834396000636307142
23402539 116 18271796986353435348
23402655 69 18341887468659372645
23463225 33 18335134255103358786
23552423 10 18338237038035357547
241688 4 17546731452403929906
25 1 18410012156253085518
2748010 2 18122339086647129222
449060 62 18412549816553412529
5084963 1 18202846534681308291
528862 383 18335695027144507058
528886 8 18339074990539367440
53812653 166 18342453789882403432
581208 293 18411975871367474031
63268167 104 18340489962982762016
7364860 26 18342739568231910030
7832392 63 17909550554126862193
81228 2 17473534132637699474

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
4.93
2.28
0.6
4.61
0.62
0
-1.58
0
-1.19
0
-0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.49

> <PUBCHEM_SHAPE_VOLUME>
137.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$