nmpc 583-Amonafide (50515)
  -OEChem-12012304103D

 38 40  0     0  0  0  0  0  0999 V2000
    0.5166   -2.5743    0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    1.9371    0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.3377    0.4370 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139   -0.5874   -0.4067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -2.6042   -0.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    0.3778    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -0.9805    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -0.7119    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348    1.3894    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -1.3813    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    0.7393   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    1.0359    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.2287   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -1.9695    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    2.7386    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -0.2631   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -1.6081   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    2.0951   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    3.0871   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -0.0094    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6157   -0.1442   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.2358    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -1.7939    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -0.7108   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    0.8494   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -3.0231    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.5318    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673    0.0089   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331    2.3918   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108    4.1334   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -0.5273    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.0630    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240   -0.1372    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065    0.9459   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438   -0.5923   -2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -0.4713   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150   -3.5810   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318   -2.3426   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50515

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
8
3
1
9
6
7
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.54
12 0.54
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 0.1
18 -0.15
19 -0.15
2 -0.57
20 0.27
21 0.27
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.42
30 0.15
37 0.4
38 0.4
4 -0.81
5 -0.9
7 0.09
8 0.3
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 cation
1 5 cation
1 5 donor
6 3 6 7 9 10 12 rings
6 6 7 11 14 16 17 rings
6 6 9 11 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0000C55300000004

> <PUBCHEM_MMFF94_ENERGY>
70.5029

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.67

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197189526947312074
10411042 1 18266456705959980195
10493431 412 18125728885676347121
10498660 4 18337388236707799756
10616163 171 18411136900771858702
10693767 8 17913473904010699679
10967382 1 17978502045307188073
11458722 379 18409449180508878206
12011746 2 18411974742234317101
12173636 292 18121775024181718564
12236239 1 17822006481215257402
12390115 104 17984995790798327801
12403259 226 18341886450140382081
12403814 3 17386287580247306341
12553582 1 18337380630610998939
12788726 201 18334290972281509458
12954195 1 18271253707471444948
13140716 1 18411135883307624209
14790565 3 17693383235159348673
15196674 1 18339077197915408033
15415430 112 18410293566763322428
15536298 74 18270958076240387224
16087824 20 18337951187816898677
16752209 62 18408322185897156210
16945 1 18338504236867934537
17804303 29 18341611542258123257
17870717 6 18200609003229035212
19591789 44 18339077197946920195
20871999 31 18410862044861704908
21033650 10 18119557391507456692
21267235 1 18338803415979725811
22182313 1 18195505181632294113
2297311 6 18341341053786741350
2334 1 18193830668636361529
23366157 5 17681274356747315066
23402539 116 18410006633331474310
23419403 2 17417513826223938920
23557571 272 18271818903819349886
23559900 14 18199467672053434118
238 59 16093997260545708061
2748010 2 18266726064749078673
335352 9 18411134758521772421
350125 39 18409451379980819065
394222 165 17321550379771158921
5104073 3 18343295960186859784
59554788 170 18269273632863497021
59755656 215 18411132511805704495
7237137 82 18333732420347946100
9709674 26 18199753553102244302
9981440 41 18260547775510611786

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
9.46
3.03
0.85
13.04
0.82
-0.15
-2.35
-2.42
-3.81
0.06
0.97
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.343

> <PUBCHEM_SHAPE_VOLUME>
220.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
