91457
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -3.9622   -0.6171   -0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019   -1.0101    0.1341 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8677    0.4134   -0.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6108   -0.1520   -0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5568    0.8560   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -2.0051   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -1.5708   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -1.4569   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    1.3861   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2807   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -0.4498   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -1.0471    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368    0.9622   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    1.6946   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    0.1945    1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    2.5214    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    0.3483   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -0.1825   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    1.0066    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    1.8314   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -3.0025    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -2.1141   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -2.2864   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -1.6670    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -1.5963   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -2.4323   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110   -0.7750   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.4406    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -0.7716    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.0546    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.3657    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    0.9932   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    1.6543   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854    1.9209   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    2.4654   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    1.7917   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579   -0.8358    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1320    0.5888    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    0.7743    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    2.8470    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    3.1620    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8484   -0.3474   -0.3477 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  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  6  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  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
 15 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>
91457

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.28
13 0.14
16 -0.3
3 0.14
40 0.15
41 0.15
42 0.4
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 10 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 9 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0001654100000003

>  <PUBCHEM_MMFF94_ENERGY>
46.0275

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410008870656124413
10967382 1 18411700993413063868
10980938 120 18409730651427913942
11132069 177 18412257316353351046
11471102 20 18410853243983079092
11615757 297 18272374169970705345
12491281 212 18269850837844983450
12654215 9 18263075527020069436
12932764 1 17967527939803601327
13140716 1 18339081613305260442
13221675 6 18410012134799484374
13380535 21 18265345060685128438
13380535 76 18410574019675142214
13897977 150 18340205309724977476
14144814 61 18413389830251353677
14251717 144 18411979152474717975
14289901 80 16660375774357346177
14648413 74 18340769355248454578
14993402 34 18342176639700486870
15196674 1 18410292488784378220
15309172 13 18412832360955971803
15536298 74 18271805752555558212
15775835 57 18334861649023072332
16945 1 18412267246322962230
17802600 8 18410287021407145853
17844478 74 17894921723649130221
18186145 218 18130796663079201828
18219364 16 18336272271012664665
18981168 100 17844523516361551194
19422 9 17988648484304851263
200 152 18131625691263474565
20233049 118 18335137536437358492
20510252 161 17693095583786537881
20645477 70 18336260150762863023
21501502 16 18267303325517686558
21524375 3 18410011082453583478
21639500 275 18342448262038077261
22094290 62 18412263973542110344
22854114 111 18409450305774589428
231179 274 17968087612311847676
2334 1 18050850210640436478
23402539 116 18200584792619920974
23402655 69 18342172246101943589
23419403 2 13346372948411891703
23493267 7 17385442094439224449
23557571 272 16342269528665068823
23558518 356 17684927295082772592
25 1 18408327687544365022
2748010 2 18194688300332413846
3060560 45 18341888563248279366
528886 8 18342174475295490806
53812653 166 18410574028570745928
5939293 188 18339351972880611740
63268167 104 18411424998688119840
69090 78 18342174517886461383
7364860 26 18271802458315720048
74978 22 18343300404876545543
7832392 63 18342173392857996982
81228 2 17542504280813366690

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.24
2.16
1.06
2.59
0.47
-0.44
1.15
0.62
-0.79
-0.06
0.21
-0.09
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
660.436

>  <PUBCHEM_SHAPE_VOLUME>
186.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
