NMPC 647-Benzoic acid,2-benzoylhydrazide (13085)
  -OEChem-12012306403D

 30 31  0     0  0  0  0  0  0999 V2000
    1.3950   -1.9404   -0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    1.9476   -0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    0.1903    0.2365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.1829    0.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -0.2922   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    0.2989   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -0.7631   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.7601   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367   -1.1998    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471    1.1961    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027    1.0376   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -1.0409   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592   -0.7574    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695    0.7536    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252    1.4799   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348   -1.4835   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534    0.5823    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633   -0.5863    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -2.2448    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    2.2432    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    1.7592   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -1.7655   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    1.1424    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -1.1380    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598   -1.4559    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705    1.4519    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    2.5215   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8649   -2.5254   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    0.9265    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6930   -0.9307    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13085

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.37
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.43
30 0.15
4 -0.43
5 0.09
6 0.09
7 0.54
8 0.54
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 5 9 11 13 15 17 rings
6 6 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000331D00000001

> <PUBCHEM_MMFF94_ENERGY>
51.6006

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.976

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410574002341902392
10968037 39 18410855478109929831
11287383 113 18409731767955874250
11315181 36 18273497883966132313
12107183 9 17618222810474218241
12166972 35 17894634755815904580
12236239 1 18410856559639789589
13167823 11 18409445864899874162
13533116 47 17168134595219732434
1420 363 18113624490576738795
14341114 176 18409733932840911444
14528608 73 18411703222506560188
15196674 1 18410855464423129135
17834072 33 18413388752161814897
17844677 252 18412270505981983592
19489759 90 15213014943052653645
200 152 18343301465960295097
20645477 70 18410012092440979830
21267235 1 18410018727500450142
23402539 116 18187361025943031247
23536379 177 18410573972266549569
23557571 272 18341616970975739069
23559900 14 18270671087074600193
239999 70 18201726111570503086
26918003 58 17675928702873817233
300161 21 18408317770586119807
3004659 81 18410013213442917594
34797466 226 17346608516077127620
351380 180 18261110777277309888
3545911 37 18407761439319719940
4073 2 18041286551001615730
4214541 1 18411418380476053289
42788 4 18410856559645064354
4325135 7 18410855477313306021
474229 33 18411418431662453870
5104073 3 18410855455838476664
5283173 99 17895744098560550181
542803 24 18260548922118510313
59755656 215 18343027653685814990
67856867 119 18262802993949446133
7495541 125 18131346444947665672
77779 3 18412263908790475341

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
15.12
1.66
0.65
0.13
0
0
-0.03
-0.72
0
0.12
0
0
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.699

> <PUBCHEM_SHAPE_VOLUME>
191.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
