NMPC 1109-Heterophylline (251575)
  -OEChem-12162301343D

 54 58  0     1  0  0  0  0  0999 V2000
   -4.2489   -1.4552    1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    2.3535   -1.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366    2.6850    1.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8060    0.3940    0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -1.7737   -0.7544 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.5040    1.3488   -0.3172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -1.5562   -0.4799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8369   -0.0136   -0.4962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3481   -0.3051   -0.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4116    0.4383   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -2.2009   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062   -2.0437    0.9875 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0467    0.0840   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -2.5376   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -0.7873   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -2.2484   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459    0.5871    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -0.0274   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -3.5550    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670   -0.1294    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    1.3089   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    1.9910    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -0.3397    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.3476    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992    0.6900    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    2.0122    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952    3.7100   -1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872   -0.9773    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116   -1.8096   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337    0.2975   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -0.0533   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    0.2890    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    1.5194   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -3.2913   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -1.9350   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -1.7680    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -2.2956   -2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -3.6150   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -2.6468   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -2.7590    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    2.1908   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -4.1010    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   -3.8362    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417   -3.8910    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420    0.2506    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892   -1.3838    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965    3.3778    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699    2.8014    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145    3.8707   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    4.3960   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4532    3.8947   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2568   -1.0300    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0591   -1.3680   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715   -1.5877    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 22  2  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
251575

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
11 0.27
12 0.28
13 -0.33
14 0.27
15 -0.18
16 0.18
17 -0.12
2 -0.43
20 -0.07
21 -0.15
22 0.71
23 -0.15
24 -0.15
25 0.08
26 -0.15
27 0.28
28 0.28
3 -0.57
4 -0.36
41 0.27
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.81
6 0.03
8 0.14
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
5 6 13 15 18 21 rings
6 1 7 8 12 17 20 rings
6 18 21 23 24 25 26 rings
6 5 7 8 9 10 11 rings
6 5 9 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0003D6B700000001

> <PUBCHEM_MMFF94_ENERGY>
71.8798

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.069

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18409736196035560080
10319926 262 18335427867668515618
10675989 125 17547570384134914561
11089746 13 15913318096929588152
11370993 144 18336263453265607406
12107183 9 18340478959967990602
12403259 118 18335418010623547932
12422481 6 18336259072989588404
12633257 1 17023190460748253830
12930653 34 18410578409258533727
13140716 1 18339082588120827390
13540713 4 18199203822895136639
14178342 30 18186811304758452631
14420673 8 18409167671979972962
14466204 15 18344145899702083296
14790565 3 18267305507767443332
14856354 85 17894922861974200038
14950920 106 17676486210961243480
17093844 174 18342165679434415056
17844677 252 18336832004220502760
17980427 26 17758656873113762447
21033648 144 18268711615403561925
21033648 29 17970919856161876157
21279426 13 18201163153137559734
21315764 268 18198900490655588192
21859007 373 17462276937672147349
22182313 1 18129400266142795718
22889206 1 17534616015308570763
23522609 53 17458927967678776996
23559900 14 18127980702274165102
2838139 119 15410896262791129874
3117164 225 18263355911244184554
32027 91 17058670481929119854
335352 9 18343015567937351316
350125 39 18200592639298128893
376196 1 18124310502975515893
4073 2 18260268581778245682
4144715 1 18335993016798225610
4169191 19 15625364888218810448
484985 159 12612753519648192513
4938544 92 17676200247839063341
5081480 168 16914011056502138500
5104073 3 18337398136386079379
5265222 85 18127419067566654076
6086070 43 17131250429604229954
6371380 46 17901388892093489199
7226269 152 17418096542307621336
9862522 239 18271809055464666895
9981440 41 18272091582819446523
9995097 60 18342740693887621798

> <PUBCHEM_SHAPE_MULTIPOLES>
542.79
14.28
3.7
1.26
17.54
0.65
0.06
5.73
5.36
-4.95
-0.41
-1.33
-0.29
1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1193.24

> <PUBCHEM_SHAPE_VOLUME>
290.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
