135449434
  -OEChem-07312409073D

 26 27  0     0  0  0  0  0  0999 V2000
    1.4098    2.7902    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1199    0.0112   -1.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384   -0.5370    0.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    1.2174    0.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -1.1036    0.3594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   -0.3308    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -0.1064    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    0.5091   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.8071    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -0.0627   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    1.6205    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    0.7716   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -1.8603   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -0.2905   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -1.6037   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662   -0.2180   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    0.3393    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -1.3597    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    0.9565   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -0.7655   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    1.9421    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    1.7884   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -2.8903    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156   -0.0950   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -2.4295   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774   -0.1031   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135449434

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.06
11 0.54
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.66
2 -0.65
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.57
4 -0.49
5 -0.63
6 0.06
7 0.45
8 0.09
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 16 anion
6 4 5 7 8 9 11 rings
6 8 9 12 13 14 15 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>
-1

> <PUBCHEM_CONFORMER_ID>
0812CB5A00000001

> <PUBCHEM_MMFF94_ENERGY>
35.3685

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.609

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16443890671175879029
11471102 20 18410012152105817620
11806522 49 18342176665485932920
12236239 1 17632861923077113435
12654215 9 18261393377509169136
13134695 92 18413105069656674076
13571099 22 18411703196625817594
13862211 1 18411979127185384082
14251717 144 18411982464079184238
14576447 43 18272645766201161359
14911166 2 18408327696107971270
14993402 34 18272937124161240662
15477762 27 18413389838883512318
15848700 24 18413107234662673220
16945 1 18338813298525023984
17357779 13 18186791466272760509
18186145 218 17967530173466111769
200 152 18201720630579809587
20606313 2 18409167722933485358
20645477 70 18411986866225724223
20671657 53 18412549781808662705
21029758 11 18412546505023026616
21256008 61 18342738515864409864
21267235 1 18340499880484618198
21637258 2 16128099936725727662
221357 26 18336253571268812533
221490 88 18192719053606479947
22289505 5 18334848386164264005
23402539 116 18271805657945003822
23402655 69 18409727348735161621
23559900 14 18410294757075652280
2748010 2 18266181639221654996
2871803 45 18335703797852795302
3060560 45 18343301474693038046
34934 24 18339639040431976642
4072396 5 18262221288632764450
4990 188 17966969430756771315
5281201 14 18113057147172441277
602551 16 14979947112352719095
7364860 26 18271243936526647024
7471813 234 17775560948977819105

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
9.21
1.83
0.82
10.28
0.86
0.08
-2.54
2.09
-1.89
-0.06
0.7
-0.05
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.055

> <PUBCHEM_SHAPE_VOLUME>
165.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
