5757
 OpenBabel05082101303D

 44 47  0  0  1  0  0  0  0  0999 V2000
    5.0614    1.1501    0.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8575    0.1485    0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    0.5840    0.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9839   -0.6954   -0.3789 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5151   -0.7803    0.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2462    0.4358   -0.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0948    0.3353   -0.3668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9554    1.7926   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -1.8059    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    1.7758   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -1.1612   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -2.0728   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    0.7312    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    0.3642   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -2.1589    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -0.8743    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    1.5065   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -0.9297    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    1.4358   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    0.2188    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -0.6750   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -0.7504    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    0.3544   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    0.5204   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053    1.7938   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    2.7297   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -2.6878   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -2.1275    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    2.0029    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.6014   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -1.3215    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008   -1.6102   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -2.9540   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -2.1013   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.6589    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    0.7696    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -0.0912    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -2.4285    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -2.9658   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    0.8680   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    2.4755   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -1.8813    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    2.3416   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    1.0380    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 40  1  0  0  0  0
  2 20  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  6  0  0  0
  7 11  1  0  0  0  0
  7 24  1  6  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5757

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
14 -0.14
15 0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
40 0.4
41 0.15
42 0.15
43 0.15
44 0.45
6 0.14
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
0000167D00000001

>  <PUBCHEM_MMFF94_ENERGY>
68.4596

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.62

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18262512710780645640
10411042 1 16969703283687688743
10616163 171 18338239395883154686
10967382 1 18410012100429229070
11132069 177 18409162216832884669
11578080 2 17201347718505248258
12011746 2 18410859841042374310
12107183 9 17690845558000159065
12236239 1 13470690338792453460
12251169 10 18335139816864396069
12403259 415 18410852127603240605
12403814 3 17530960289353343621
12500047 106 18271238421624861530
12592029 89 18334859377112304987
12788726 201 17703518696578858128
128620 24 11818992989152349105
13140716 1 18192429898953651512
13533116 47 17846218813073552003
13544592 145 18272379637759764926
13675066 3 18341893012844745609
14178342 30 18123731313450613666
14341114 176 18409738343777605753
14866123 147 17046555868986690930
15042514 8 18263932206156989787
15196674 1 18410012108982090935
15256400 18 18410857620686823693
15295992 7 17845930826899781123
15536298 74 18413671296627645270
1601671 61 18409168826940819996
16945 1 18266170819592368622
17349148 13 18412820287929204701
17804303 29 18410296916890392117
1813 80 16950285091842931756
18186145 218 17417805158171412875
19141452 34 18413108389914235807
192875 21 13830133918406568194
19591789 44 18192993725128068838
200 152 18131627885965453901
20028762 73 18272929458099065015
20261772 1 18410856577167961319
20510252 161 18341895147623301209
20645477 70 18200878374956666302
21033648 29 18271512131406579929
21267235 1 18337399244825179854
21279426 13 18124035632930519374
21421861 104 17895744090149736410
22854114 59 18412546505207311417
22892500 29 17274814788166584896
23184049 59 18410576175690384255
23402539 116 18342170081765240151
23557571 272 17773880972535682807
23558518 356 17682680979747269074
23559900 14 18413389822146813342
2748010 2 18337666399911122230
3004659 81 18260835844047909814
335352 9 18410013195572088855
34934 24 18411133675799850702
350125 39 18409735045496469133
351380 180 18409730664571278687
3545911 37 18411703192367818988
4214541 1 18409167684326479901
465052 167 17967541176940287083
495365 180 17346587600050392546
5104073 3 18409449150412323065
542803 24 17346883342628774985
59755656 215 18335983048405458773
69090 78 18341891905091661271
77779 3 18409450271409361990
7832392 63 18341046427736201710
9709674 26 18410862087368844367
9999458 23 17967819357476725574

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
9.72
2.11
0.84
3.73
0.39
0.22
-1.2
1.2
-0.24
-0.15
-0.38
-0.13
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
871.414

>  <PUBCHEM_SHAPE_VOLUME>
217.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
