NMPC 564-Akuammicinea (10314057)
  -OEChem-12012304003D

 46 50  0     1  0  0  0  0  0999 V2000
   -1.4635    2.7822    0.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251    2.2065   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -2.8940   -0.1457 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.9364    1.6516    0.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -0.7109    0.0963 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3195   -1.7580   -0.9445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6364   -1.3914    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -1.1843   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -0.5334   -1.0026 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0420    0.6366    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -2.8604    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -0.2159   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -2.8979   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.6876   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -1.5414    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    1.1822    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -0.9106   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    1.9650   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445   -1.2615    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    1.8997    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -0.1860   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    1.2038   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    0.0527    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    4.0779    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -2.1353   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -1.0434    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -1.2290    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -1.9719   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.4467   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -0.2563   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -3.3104    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -3.4263    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -3.5095    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -3.4385   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    2.6257    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -1.9854   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560   -2.0153    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    2.9711    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596   -0.7032   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596    1.7422    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239   -0.0967    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    0.4769   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971    0.7585    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    4.6324    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377    3.9857    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    4.6201   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10314057

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
1
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 -0.04
11 0.27
12 -0.14
13 0.41
14 -0.12
15 -0.28
16 0.1
17 -0.15
18 0.71
19 -0.29
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.14
24 0.28
3 -0.81
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.6
40 0.15
5 0.28
6 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 23 hydrophobe
1 3 cation
1 4 cation
1 4 donor
5 3 5 6 7 11 rings
5 4 5 10 12 16 rings
6 12 16 17 20 21 22 rings
6 3 6 8 9 13 15 rings
6 5 6 8 9 10 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
009D614900000004

> <PUBCHEM_MMFF94_ENERGY>
93.228

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.738

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18338793395746781649
10863032 1 18117843191964591595
10948715 1 18266741272795581719
10967382 1 18194682794020725482
1100329 8 17977671132428714939
11578080 2 16663172781598989199
12011746 2 18336261345011794919
12173636 292 18410289211956433684
12403814 3 18272369823184278943
12553582 1 18123746719345057012
12788726 201 18263077876614996480
13027679 85 17975410531873495311
13140716 1 18265336298851825930
13583140 156 16589404545226666712
138480 1 16754095632842509725
14142880 1 17822279193546256396
14223421 5 18262240993568425115
14251751 93 18410573946829158928
14251757 17 17843701975455087070
14787075 74 17680711732852205123
14790565 3 18411146839701176289
14955137 171 18048055226740523163
15209289 33 18334577992303423034
16752209 62 18337370717230055870
16945 1 18410564115475308798
17980427 23 17701276934852640843
19591789 44 18338520724930872658
19930381 70 16322589657364556090
20510252 161 18411135874401191184
20600515 1 18190193454222835591
21330990 113 18339379546533579535
22182313 1 17987249837048207414
2334 1 18410567397051713076
23419403 2 16983820102032545719
23558518 356 18335425660181523234
23559900 14 18271239423322919286
2748010 2 18411410696536824892
283562 15 18335698373013526107
350125 39 18337680728191215584
5104073 3 18267582601766528506
81228 2 18053083310019081864
9709674 26 18342176713437494134

> <PUBCHEM_SHAPE_MULTIPOLES>
472.21
6.49
3.82
1.16
5.42
2.04
-0.16
1.91
0.54
-2.6
0.61
-0.56
-0.35
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1061.126

> <PUBCHEM_SHAPE_VOLUME>
249.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
