NMPC 236-2-Formyl-9-[β-d-ribofuranosyl]hypoxanthine (14191026)
  -OEChem-10132317143D

 34 36  0     1  0  0  0  0  0999 V2000
    2.4661   -0.1718   -1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585    2.0014    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405    2.7500   -0.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -1.5649   -0.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    1.1234   -0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.7408   -0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -2.7960    0.3572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.4544   -0.2226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -1.0405    0.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    2.5243   -0.5626 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    1.0017    0.9561 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3119    0.3416   -0.3099 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1646    1.5558    0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6508    0.4642   -0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4920   -0.5959    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.6448   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -2.0530    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -1.9287    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289   -2.1079    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    0.1567   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746    1.2708   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    0.2656    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    1.0567   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    1.7959    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    0.8710   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -1.1126    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -0.1582    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    2.6750    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    3.0521   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -2.4113    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741   -1.9435   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034   -3.0596    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    2.6703   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    3.3368   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 21  2  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 21  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14191026

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
58
60
8
33
70
9
65
68
2
51
56
11
16
40
30
6
24
19
28
23
21
55
50
44
34
37
39
3
61
25
41
17
12
47
15
59
14
20
46
27
67
66
5
49
31
38
1
18
69
43
57
64
42
22
54
35
26
48
13
45
36
10
53
7
62
52
32
63
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.8
11 0.28
12 0.54
13 0.28
14 0.28
15 0.28
16 0.11
17 0.04
18 0.23
19 0.16
2 -0.68
20 0.71
21 0.54
28 0.4
29 0.4
3 -0.68
30 0.15
31 0.4
32 0.15
33 0.37
34 0.37
4 -0.68
5 -0.57
6 0.05
7 -0.57
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
3 6 7 17 cation
3 6 8 16 cation
3 8 9 20 cation
5 1 11 12 13 14 rings
5 6 7 16 17 18 rings
6 8 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00D889B200000004

> <PUBCHEM_MMFF94_ENERGY>
47.4079

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.744

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18334850650002509813
10608611 8 18268429203585682712
10646746 165 18409447011576683076
1100329 8 16971396539708800224
12173636 292 18264485272614774495
12403259 226 18198058286471221115
12403259 415 18341335586182363320
12403260 363 18338786926940757143
13134695 92 17346874542615514032
13464514 151 18197219152803368279
13675066 3 18272927254553059378
14466204 15 18337100151897753168
14866123 147 17263015658459546090
15099037 51 18412826854712848982
15163728 17 17319038391667136436
15196674 1 18410575127623307877
17804303 29 18408326600944266294
18186145 218 18200888343243021826
19049666 15 18269555112404174594
192875 21 17632861910403345072
19784866 9 18262515875438092218
20510252 161 18267307723595716443
20645477 70 17560815363422027678
21065198 57 18337954588238357214
21279426 13 18051694348050535054
21503847 285 16877949347249375540
21524375 3 18411135810272113271
221357 26 18272367590223271701
23402539 116 18343576343756475982
23493267 7 17822013112038185699
23558518 356 17971754625461966994
23559900 14 18343302574679009784
25 1 18341048528048867527
3004659 81 18187936015740271158
3084891 72 18270962345395661818
335352 9 18410292463209818438
350125 39 18408326579527451987
351380 180 18343016696606550893
3524813 1 18410569557425765237
4214541 1 18409449214958157476
495365 180 17489013955588018648
5104073 3 18337110163049574874
6138700 20 18195530290565390838
633830 44 18410847789348369511
6430166 295 18408600349068829634
7226269 152 18272364236022709960
7364860 26 18267582395186572031
7399639 24 17266085971079597858
81228 2 17829881393314160523
84936 182 18195802969253263865
9709674 26 18266744769395391414

> <PUBCHEM_SHAPE_MULTIPOLES>
377.92
8.98
2.83
0.83
0.3
0.01
0.1
-2.42
-1.32
0.66
0.21
-0.41
-0.19
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.624

> <PUBCHEM_SHAPE_VOLUME>
203.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
