NMPC 1130-Hosloppin (44257646)
  -OEChem-12162301403D

 45 48  0     0  0  0  0  0  0999 V2000
    2.6078   -0.7514    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -2.7220    0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    1.9984   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569   -0.8577   -1.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    2.9711   -0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    1.2496    1.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9823    1.4745    1.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -0.3481   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    0.6694   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -0.5756   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    0.7893   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -1.5957    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -0.2389   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -1.7110    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    1.8496   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    0.3606   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    1.6082   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683    0.6206    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    0.0581   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -0.9023   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413    0.6763    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981   -0.0516   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476    0.6623    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515   -0.8316   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2664   -0.0825   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   -3.0662    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104    0.3768    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142   -1.1172   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936   -0.5130    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -2.6833    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.4612   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604   -1.5497   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    2.7059   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104    1.3547    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588   -1.3093   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4520    0.2575   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472    0.5549   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6470   -1.1045   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -3.9507    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616   -2.2535    1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -3.3070    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    0.8463    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686   -1.8097   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546   -0.7355    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637    1.8948    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  7 21  1  0  0  0  0
  7 45  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 23 34  1  0  0  0  0
 24 28  2  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44257646

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.16
10 0.08
11 0.08
12 0.08
13 -0.01
14 -0.15
15 0.47
16 0.05
17 -0.14
18 0.54
19 0.03
2 -0.36
20 -0.07
21 0.09
22 -0.06
23 -0.15
24 -0.15
25 0.14
26 0.28
27 -0.15
28 -0.15
29 -0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.45
34 0.15
35 0.15
4 -0.15
42 0.15
43 0.15
44 0.15
45 0.45
5 -0.57
6 -0.57
7 -0.53
8 0.03
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 1 9 10 15 16 17 rings
6 19 23 24 27 28 29 rings
6 4 13 18 20 21 22 rings
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
25

> <PUBCHEM_CONFORMER_ID>
02A3516E00000001

> <PUBCHEM_MMFF94_ENERGY>
100.6128

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.852

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18045222901376001078
102385 1 17465394401244955130
10906281 52 18339377321866731124
1100329 8 18261957452596355112
11315181 36 18201719586807733089
11646440 116 18341902891327938920
12011746 2 18333730212787282207
12107698 1 16271922727053321161
12166972 35 18202001053284823505
12236239 1 18060701688722698253
12516196 113 18272086102541253924
12643181 29 18187081776361280034
12838862 33 18263343880681793108
13140716 1 18190465045957714112
13862211 1 18335416855535437844
13914758 101 17418380168593623898
14251764 18 18273215305246181764
14394314 77 18270966743690801481
14849402 71 18059010717487051960
14856354 85 14779553378707064931
15131766 46 15794011313991157238
15183329 4 18335420166765565958
15361156 5 18337677524694038094
15461852 350 17418095464075618524
15537594 2 17530678814914768250
15849732 13 18131628993302171140
15927050 60 18259980474887837899
18681886 176 18131059464002261763
19141452 34 18271805752845851734
19319366 153 17385436601651171178
20028762 73 18273213105795834334
20721686 56 18262242106197713266
21033648 29 17604412081695267837
21130935 74 18060136540273990478
21267235 1 18409171016941396965
21792961 116 17168136794401106254
22122407 14 16343707677258032056
22311459 1 18334012783291857086
23402539 116 18272649051872027421
23522609 53 18194993840354762884
23536379 177 17275385395872653790
23559900 14 18265890440143821016
23569917 315 18411142467540922855
23569943 247 18054797187045053014
23576562 1 17532097270529076543
23622692 88 18259987080472425278
24771293 8 18270954752606158680
249057 3 18334010627313428143
3004659 81 18113338631271810468
3178227 256 18113911454843426857
335352 9 18335420192361140814
3383291 50 18337674221411461795
34797466 226 15985107440058134828
3633792 109 18412257312380494589
4017518 198 17775290474119573926
404807 14 16265207786405277822
4073 2 18339643447258651338
474 4 18410013247929152515
5104073 3 18189897698543409640
5265222 85 15213314053117628768
5385378 56 18262802856758522970
59755656 215 18334858282296635742
59755656 520 18186798102266536819
6138700 20 18409448072491777047
6328613 192 18262807375417312212
7226269 152 18201439159845715329

> <PUBCHEM_SHAPE_MULTIPOLES>
555.72
18.45
2.26
1.12
10.96
0.45
-0.21
0.36
-0.13
-0.82
-0.37
-0.61
0.11
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1240.991

> <PUBCHEM_SHAPE_VOLUME>
292

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
