NMPC 907-Cycleanine (121313)
  -OEChem-12012312543D

 88 94  0     1  0  0  0  0  0999 V2000
   -2.5332    0.9012   -1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -0.9018   -1.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    3.0908    0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -3.0908    0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2427    2.7959    2.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -2.7956    2.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1640   -2.3499   -1.3426 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.1640    2.3496   -1.3431 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8888   -1.6632   -1.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8887    1.6630   -1.0161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1987   -0.4531   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    0.4531   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8074   -2.8847   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    2.8846   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640   -0.5491    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    0.5492    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602   -1.7646    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595    1.7651    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -2.6019   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356    2.6020   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    0.7642   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -0.7642   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -2.1958   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    2.1957   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0333   -3.3642   -2.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    3.3637   -2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    0.5404    1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -0.5405    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    1.8620    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618   -1.8619    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827    1.7394    1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835   -1.7395    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -2.1463   -1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883    1.8990    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -1.8971    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    2.1438   -1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    1.4039   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -1.4041   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    1.4966    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -1.7489   -1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.7463   -1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -1.4947    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263    3.9709   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -3.9707   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    2.9390    3.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681   -2.9368    3.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014   -1.2775   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    1.2770   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1730   -3.6301    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357   -3.4093   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    3.6305    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    3.4089   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1681   -2.1700    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1793   -1.4238    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663    2.1708    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    1.4246    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -3.6175   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -2.7048    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    3.6174   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    2.7054    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -4.2521   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -2.9535   -3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258   -3.6916   -2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    4.2517   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.9529   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    3.6911   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4036    0.4625    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042   -0.4624    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -2.3988   -2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    1.9430    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988   -1.9393    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    2.3947   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    1.2126    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076   -1.6822   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    1.6778   -2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -1.2093    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329    4.2301   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    3.5188   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    4.8872   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -3.5184   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -4.8869   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -4.2302   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    3.0721    3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487    2.0669    4.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9597    3.8271    4.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -3.0684    3.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -2.0643    4.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -3.8250    4.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 37  1  0  0  0  0
  2 22  1  0  0  0  0
  2 38  1  0  0  0  0
  3 29  1  0  0  0  0
  3 43  1  0  0  0  0
  4 30  1  0  0  0  0
  4 44  1  0  0  0  0
  5 31  1  0  0  0  0
  5 45  1  0  0  0  0
  6 32  1  0  0  0  0
  6 46  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 48  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  2  0  0  0  0
 12 16  1  0  0  0  0
 12 22  2  0  0  0  0
 13 17  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 18  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  2  0  0  0  0
 16 18  1  0  0  0  0
 16 28  2  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 23  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 24  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 33  2  0  0  0  0
 23 35  1  0  0  0  0
 24 34  2  0  0  0  0
 24 36  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 31  1  0  0  0  0
 27 67  1  0  0  0  0
 28 32  1  0  0  0  0
 28 68  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 33 40  1  0  0  0  0
 33 69  1  0  0  0  0
 34 39  1  0  0  0  0
 34 70  1  0  0  0  0
 35 42  2  0  0  0  0
 35 71  1  0  0  0  0
 36 41  2  0  0  0  0
 36 72  1  0  0  0  0
 37 39  2  0  0  0  0
 37 41  1  0  0  0  0
 38 40  2  0  0  0  0
 38 42  1  0  0  0  0
 39 73  1  0  0  0  0
 40 74  1  0  0  0  0
 41 75  1  0  0  0  0
 42 76  1  0  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
 44 80  1  0  0  0  0
 44 81  1  0  0  0  0
 44 82  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 46 86  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121313

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.17
10 0.41
11 -0.14
12 -0.14
13 0.27
14 0.27
15 -0.14
16 -0.14
17 0.14
18 0.14
19 0.14
2 -0.17
20 0.14
21 0.08
22 0.08
23 -0.14
24 -0.14
25 0.27
26 0.27
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 0.08
31 0.08
32 0.08
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.08
38 0.08
39 -0.15
4 -0.36
40 -0.15
41 -0.15
42 -0.15
43 0.28
44 0.28
45 0.28
46 0.28
5 -0.36
6 -0.36
67 0.15
68 0.15
69 0.15
7 -0.81
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
8 -0.81
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation
6 11 15 21 27 29 31 rings
6 12 16 22 28 30 32 rings
6 23 33 35 38 40 42 rings
6 24 34 36 37 39 41 rings
6 7 9 11 13 15 17 rings
6 8 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0001D9E100000001

> <PUBCHEM_MMFF94_ENERGY>
209.9593

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.114

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18131357388551223057
11513181 2 18202009827950567046
12106331 60 17987244515757872591
12422481 6 18266740186152960020
13111901 25 18409728478628149584
13560911 43 18198909296039632515
13782708 43 16588297255429091914
14068700 675 17985828375025396365
14394314 77 18340495577449932545
14395042 24 18270410494872285675
14784336 7 17837481222238694159
15250474 111 18338795722927959652
15361156 5 17604158004257130220
15406563 185 17843697796684366804
15484559 13 16820199435940722716
15968369 153 17627791138621540748
16112460 7 18410862061492980610
19319366 153 18043242647355697886
23559900 14 17701552709785303702
3680242 22 18334860468081119976
392239 28 18261955133166309395
4058900 60 17751651077137319494
4144715 1 18410304618047173179
50009960 94 16662582430492594368
57527293 21 18336542716418569410
86090 222 15864641535709366314

> <PUBCHEM_SHAPE_MULTIPOLES>
901.48
16.2
5.25
2.49
0
0
1.37
0
6.11
0
-0.09
0
0
-6.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1981.488

> <PUBCHEM_SHAPE_VOLUME>
488.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
