NMPC 1060-funtumidine (101701)
  -OEChem-12162303033D

 60 63  0     1  0  0  0  0  0999 V2000
   -5.9825   -0.1772   -0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -0.3274   -1.8240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    0.9644    0.3062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4304    0.9663   -0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7017   -0.3563   -0.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2813   -0.2296    0.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1876   -0.4158    0.3876 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9155    0.8608   -0.1446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6123    0.1127   -0.5121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1452   -1.6129    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -1.5167   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    2.2021   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    2.1713   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    2.1551    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    1.6403   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -1.6575   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    0.8696    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733   -0.2938    1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -0.5065    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -1.6622    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -0.6579   -0.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1379   -0.3769   -0.3606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6981   -2.1520   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    1.0037    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    0.8928   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -0.3296   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    0.8518   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -0.0459   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -1.8000    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -2.4971   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -1.5532   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   -2.4162    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    3.1107    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    2.2890   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    3.0092   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553    2.5284    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    3.0215   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    2.2575    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113    1.8893    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    2.1071   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -1.7048   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -2.5811    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    1.7711   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    0.9410    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    0.5725    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361   -1.1869    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -0.3393    2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    0.2976    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046   -1.4535    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -0.4580    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.8114    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -2.5327   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539   -0.4809    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -0.3860    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -2.6367    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6811   -2.6377   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692   -2.3639   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349   -1.1288   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238    0.5025   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7633   -0.6478   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 60  1  0  0  0  0
  2 22  1  0  0  0  0
  2 58  1  0  0  0  0
  2 59  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101701

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.99
21 0.28
22 0.27
58 0.36
59 0.36
60 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
5 4 6 9 13 15 rings
6 3 4 5 6 10 11 rings
6 3 5 7 8 12 14 rings
6 7 8 16 17 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
00018D4500000002

> <PUBCHEM_MMFF94_ENERGY>
75.5317

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17822010921309465449
10498660 4 18335415716910473828
11089746 13 13190339097161807119
12011746 2 18334857216548166709
12107183 9 17615400364199713123
12166972 35 17989207066129015321
12236239 1 17749106673242881038
12403259 226 18412537739021441409
12403259 415 18130777954312521585
12788726 201 18188203200500782729
12916754 54 18342458175202203129
13140716 1 17905036307249119992
13224815 77 18410289203092231209
13288520 33 18342459235768994405
13533116 47 17845934138209017144
13862211 1 18411414007814295566
13944108 23 16241785882336737221
14341114 176 18411984671887364789
14790565 3 17475520473540401529
15196674 1 18410571760432472204
15536298 74 18342453772697460720
16752209 62 18409162177882955504
16945 1 18265058101140799328
17349148 13 17632580461111827383
17492 89 18410851101164442771
17804303 29 18413388730687218741
17834072 33 18408040714798583910
17844677 252 18342742909590067224
18222031 100 18272645753316038339
19591789 44 18410290302567104439
19862831 5 18260831479759418880
200 152 18131630088977753977
20028762 73 18131062779554303175
20645477 70 18336260245051780580
20871999 31 18335143063764674206
21267235 1 18411425015788939079
221357 26 18411697677624750645
221490 88 18336830908697569043
22182313 1 18263620979103166709
22393880 68 18261664900793538493
23402539 116 18412821361175202037
23522609 53 18194434180029675013
23557571 272 18060422383073808613
23559900 14 18339354275141169137
2871803 45 18260263057695948128
296302 2 13984666957759704128
3004659 81 18115026299910975242
335352 9 18411134732725692421
34797466 226 17989494047760162356
34934 24 18410005555563552224
350125 39 18411139113307867477
4214541 1 18411135805781921581
4280585 95 17476926753624136606
4340502 62 16008750199339164411
465052 167 18272374204119739775
474 4 17095816511584093700
5104073 3 18412822464987293393
542803 24 17603868892495607975
59755656 215 18410854335427135319
7364860 26 18269833267482370384
7495541 125 17632572786105632802
9709674 26 18262799691430208059

> <PUBCHEM_SHAPE_MULTIPOLES>
462.48
11.23
2.24
1.1
1.45
0.47
-0.31
-3.05
3.02
0.41
0.1
-0.51
-0.17
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.936

> <PUBCHEM_SHAPE_VOLUME>
259.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
