NMPC 1595-Widdrol (94334)
  -OEChem-12162311473D

 42 43  0     1  0  0  0  0  0999 V2000
   -4.0564   -0.3396    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    1.1109    0.1325 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0125   -0.9758   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -0.4213    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    1.9073   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    1.5569   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.0147   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    1.4168   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    1.2188   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -0.2555   -0.1018 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2725    1.6078    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -1.3114    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -1.1062    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -1.2743    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -2.3003   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -0.8194   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    2.9714   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    1.8658   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    1.1967   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    2.6542   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -0.0396   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.3516   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    2.0360   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    1.5090    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    1.6052    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    1.7903   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    1.4567    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    2.6801    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    1.0938    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -2.3637    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -2.1024    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -0.7327    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329   -0.3817    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.6657    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -2.0256    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -2.5785   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -2.2006   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -3.1490   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -0.2206   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -0.8524   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -1.8358   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    0.0125    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94334

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.28
12 -0.29
13 0.14
2 0.14
3 0.14
30 0.15
4 -0.28
42 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 14 15 hydrophobe
6 2 3 4 5 7 8 rings
7 2 4 6 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001707E00000001

> <PUBCHEM_MMFF94_ENERGY>
57.8492

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18270397162069711719
10967382 1 18335707177569810710
10980938 120 18411985796736240695
11471102 20 18408323315209602981
12423570 1 10643394190646313312
12524768 44 18335425681118471503
12654215 9 18335702779834678988
13140716 1 17974853087883719640
13221675 6 18411143558150164861
13299463 15 18409169904555605085
13380535 76 18262800790957685914
13897977 150 18263364857317826053
14181834 199 18335129912938843510
14251745 187 18194679499817856296
14617773 55 17987253148035274464
15001771 113 18126013663176368256
15375462 189 18202005451504731857
15775835 57 18130511949871093533
16945 1 18334295417725231680
17844478 74 17894922844920418025
17990270 104 18338802217177058422
18186145 218 17822293435800188767
20201158 50 18409453591514176742
20588541 1 18336272356695687225
20645477 70 18409443692110542335
21501502 16 18336264565577812269
21947302 44 18114181972989215426
22721475 48 18409169904655532971
22802520 49 18334021600659301129
2334 1 18335138657075753876
23402539 116 18266169535967287934
23419403 2 17544981214692252632
23557571 272 17703497810047135738
23559900 14 17690835667461466430
2748010 2 18262795164207831812
353137 74 18259985989355793472
528886 8 18261957478102453664
63268167 104 18412547626009185505
7364860 26 18413110563309793852
81228 2 17907296555157754008

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.16
2.21
1.24
2.35
0.09
-0.14
-1.01
0.62
-1.04
0.11
-0.04
-0.09
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.59

> <PUBCHEM_SHAPE_VOLUME>
186.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
