NMPC 1222-Macdougallin (23258271)
  -OEChem-12162305003D

 78 81  0     1  0  0  0  0  0999 V2000
   -4.5090   -2.9936    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8635    0.9438    0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.2227   -0.1283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1409   -0.9867   -0.5948 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1517   -0.2332   -0.5762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5793   -0.7858   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -2.1630   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    1.4917   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    0.7042    0.2867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1189    0.4616   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -1.7455   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182   -0.6023    0.0602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2865    1.7002   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -2.0285    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403    0.5075    0.0247 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7337    0.4459    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -1.1857   -2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -1.7957    0.7727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2617    1.8303   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052   -0.4282    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    1.1278    1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7455    2.0165   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326    0.7212   -0.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6600   -0.1078   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359    2.0029   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    0.2721    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025   -0.2827   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639    0.0054    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6641    1.5187    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7186   -0.6338    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.1275   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -2.3178    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -3.1144   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    2.4002   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    1.4453   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -2.3131   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316   -1.9794    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032   -0.8332   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    2.4026    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302    2.2030   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -2.5963    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -2.6829   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    0.3907    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326   -0.3637    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.3759    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758    0.5155    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407   -1.3059   -2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -2.0930   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -0.3559   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -1.6313    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    2.7923   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578    1.6077   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4607   -1.3472    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0426   -0.2733    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    1.1936    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743    0.4285    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    2.1137    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1716    2.7776   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730    2.4214    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866    0.4521   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -1.2013   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225    0.2007   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    2.1833   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    2.5025   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    2.5200    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -3.7110    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -0.0944    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528    1.3615    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3541    0.1115   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474    0.1047   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012   -1.3713   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3189   -0.4080    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7008    2.0010   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    1.7414    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641    1.9837    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9253   -0.2431   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5935   -0.4384    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5980   -1.7193   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 66  1  0  0  0  0
  2 23  1  0  0  0  0
  2 69  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 22  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23258271

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
9
8
12
5
7
6
3
4
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.28
13 0.14
14 0.14
18 0.28
2 -0.68
23 0.28
4 0.14
6 -0.28
66 0.4
69 0.4
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 25 hydrophobe
3 28 29 30 hydrophobe
5 15 24 26 27 28 hydrophobe
5 3 4 5 7 11 rings
6 3 4 6 8 10 13 rings
6 6 9 10 12 14 18 rings
6 9 12 19 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
0162E49F00000001

> <PUBCHEM_MMFF94_ENERGY>
99.6816

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.916

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334011692750089040
10050765 1 18121220042114895324
10299344 5 17603585227887403594
10319926 262 18338505439458589570
10366900 7 17561083588672478451
10411042 1 17976261554596898931
11135926 11 18113610183888266607
11315181 36 17917713508961261241
12236239 1 17240207655255479455
12838862 33 18336813239144324925
13811026 1 18341615910841503406
13885169 127 18407759231595857440
14251764 18 18260829319939332820
14856354 85 17748830743259210838
15021287 119 17530968020774452948
15131766 46 16518523519341842500
15183329 4 18337402595332064332
15461852 350 17489300927758936556
15510794 2 18272936008456330438
15849732 13 18411136935996624220
17093844 174 18333448754922011912
18603816 31 15357985606883017985
18608769 82 18410008858398716506
18681886 176 18342168998827086417
19841028 212 18114458952344034730
21033648 29 18059561538045672881
21150785 3 13398627251939662280
21792961 116 17917714566145461242
22224240 67 18408884027785717338
23522609 53 17750541549662426692
23559900 14 18413105083068869337
249057 3 18333732428974888044
255183 451 11273823732739859757
335352 9 18408603673231163860
350125 39 18410291410673675220
3545911 37 18410577275761077149
4073 2 17967820495959706802
4325135 7 17821447950318862276
54039377 194 8286191764922965353
57527295 17 17416673663056703313
59755656 215 18410296869635319494
59755656 520 16443066123022135315
6669772 16 17632583712824720870
6691757 9 15913330238496614630
7226269 152 17846499236410639888

> <PUBCHEM_SHAPE_MULTIPOLES>
605.65
22.44
2.25
1.1
43.93
0.62
0.04
-5.07
-4.13
-2.21
-0.01
-0.28
0.01
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1259.255

> <PUBCHEM_SHAPE_VOLUME>
345.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
