NMPC 690-Burnaminea (101699)
  -OEChem-12012308303D

 46 50  0     1  0  0  0  0  0999 V2000
    0.5651   -3.1554   -0.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    1.8659   -0.3465 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.6934   -0.8800   -0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -0.6402   -0.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3652    0.4914   -0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5314   -2.0039   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -0.4119    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937    0.3080   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -2.1049    0.0508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6183   -0.6663   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    1.0103    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    2.0539    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    1.3131   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    2.8728   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    2.7409   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -0.6694    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.7065   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636   -1.7566   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725   -1.5555    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    1.2016    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -1.0388    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.3184    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911    0.4125   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906   -2.2052   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -2.8382    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -0.5478    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -1.1428    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -2.3242    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -0.8452   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316    0.2955   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458    1.1595    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    1.1556    2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    3.0459    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    2.0222    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    3.8861   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    2.7851   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    3.2608    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    3.2265   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557   -2.7619   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -1.5834    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293   -1.7729   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -3.9755   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -2.6145    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    2.2609   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740   -1.7083    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254    0.6984    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  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 13  2  0  0  0  0
  9 28  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  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 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101699

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
12 0.27
13 -0.18
14 0.27
15 0.18
16 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
3 0.05
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
5 0.45
8 -0.33
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 18 hydrophobe
1 2 cation
1 3 cation
5 3 8 13 16 17 rings
6 16 17 19 20 21 22 rings
6 2 4 5 7 11 12 rings
6 2 5 8 13 14 15 rings
6 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00018D4300000001

> <PUBCHEM_MMFF94_ENERGY>
57.1436

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.194

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18200312113298317609
10906281 52 18261970569616426661
10967382 1 18264766743465147340
1100329 8 18051130594643005195
11132069 177 18339924818591274120
11578080 2 17915152785162152921
11680986 33 17975695305094756987
12011746 2 18409728495301603646
12236239 1 18060138799489753863
12403259 226 18339914936034945824
12553582 1 18262254290570837236
12633257 1 18060146401049228864
13140716 1 17833828648758262464
13172582 1 18409459076197943696
13224815 77 18260272919383821940
13583140 156 15267054797001747030
13965767 371 17266983881665066673
14142880 1 18271806770579137953
14178342 30 18270972227994175121
14223421 5 18266742372449809638
14790565 3 18191881221414653028
15196674 1 18408880741576579814
15209289 33 18273216408714978450
15209294 21 18060428975384326361
15309172 13 18410859845543121610
16945 1 18264219164957156684
17357779 13 18262782047551718629
192875 21 18340485672647952299
19591789 44 18339080381061447214
200 152 18342730849738235287
20028762 73 17985828357313609143
20261772 1 18338528447334831688
20510252 161 18343578534337574336
21267235 1 18408606980931221630
23184049 59 18409737286904589963
2334 1 18409449176514623932
23388829 49 18412267263534531957
23402539 116 18271796964926188719
23419403 2 17629449090994161553
23557571 272 15912505591916773193
23559900 14 18268982258383158872
238 59 16166625487690276333
2748010 2 17255687395668087732
3286 77 17775277300636315216
3380486 145 18262808358970233905
34934 24 18191296290107825310
350125 39 18411980269588389784
4340502 62 17843976845089023345
5104073 3 18340194195183020578
6992083 37 18338241560598957994
7097593 13 17247501592193516418
7471813 234 17195147666909987390
90525 40 18411135810140127614
9709674 26 18050559647565863718

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
7.03
3.05
1.09
3.49
0.42
0.37
-2.21
1.35
-0.65
-0.61
-0.79
0.31
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
972.78

> <PUBCHEM_SHAPE_VOLUME>
229.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
