5761
 OpenBabel05082101303D

 49 52  0  0  1  0  0  0  0  0999 V2000
    2.5367    0.7398    1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -2.0791    0.3665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997   -0.5350   -0.4574 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    0.4803   -0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -1.3681    0.4207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6234    0.1521    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -2.0822   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -0.0003   -0.6022 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5342   -1.5242   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188   -1.3228   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    0.8638    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058    0.0456   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    0.7643   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029    0.5265   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -2.1936    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    0.4397    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310   -1.6598   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756    2.1964    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    1.8538    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939    2.6754    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669    0.8893    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113    0.1158   -1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -0.3011    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    1.3233   -2.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -1.4797    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -3.1138   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -2.1135   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534    0.3155   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -1.7899   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -2.0496   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    1.8303   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -1.2345    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -2.6655    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -2.8443    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969   -2.5884   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    2.8736    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1049   -0.4974   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    2.2395    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786    3.7160    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    1.4066   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284    1.6023    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4245   -0.3011   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -0.6790   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   -0.8050    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669   -1.0374    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510    0.0246    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365    1.8025   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    2.0810   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125    1.0264   -3.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  1  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  6  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5761

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
2
6
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.18
11 0.03
13 -0.29
14 -0.15
15 0.27
16 0.57
17 -0.3
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 0.3
22 0.3
3 0.03
31 0.15
35 0.15
36 0.15
37 0.27
38 0.15
39 0.15
4 -0.66
5 0.41
6 -0.17
7 0.18
8 0.2
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 3 cation
1 3 donor
5 3 10 12 14 17 rings
6 11 12 14 18 19 20 rings
6 2 5 6 8 9 13 rings
6 5 6 7 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
0000168100000004

>  <PUBCHEM_MMFF94_ENERGY>
62.5995

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.861

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17764863985325359031
10498660 4 18341332202038660981
10646746 165 18272086093565989656
10670039 82 18335434451974674500
11578080 2 17388800999461590653
12107183 9 17761766274374197002
12173636 292 18198619944029844125
12236239 1 17967809466362143568
12390115 104 17916039971113374177
12403259 415 17775560974789496216
12403260 363 18339073895270277572
12596602 18 17095530638086280505
12616971 3 17676490540452100244
12916748 109 18342460369640451354
13140716 1 18049725410698993539
14251757 17 17489312966789728112
14466204 15 18340760473483310600
14739800 52 18270942593130971840
15196674 1 18341329998693869519
17349148 13 18186522128519777670
1813 80 17389370525448571634
20510252 161 18131070403542245865
20645477 70 15984834714103789244
20691752 17 17531817835603996510
21033648 29 16844998061516682144
21033650 10 18125470599322792220
21267235 1 18341335595548011175
21279426 13 18129383709470864302
22122407 14 16515405153503803549
22393880 68 17988090997565908742
23366157 5 18043534901920002306
23402539 116 18341040895638807629
23557571 272 17917991706672047161
23559900 14 17987239928511182550
23569917 315 18113620092526083938
25147074 1 18264754494472010003
34797466 226 17275106162605238020
34934 24 18338793417158463833
404807 14 16548637639356828110
4340502 62 17095532760285122963
474 4 17894918420624061718
4990 188 17846503625461060196
5104073 3 18338804386425791371
513202 73 16734935741544893450
6034566 193 16156553296002638644
9709674 26 18273220793898037711
9981440 41 18408323280866410523

>  <PUBCHEM_SHAPE_MULTIPOLES>
473.1
11.66
2.42
1.4
6.83
0.05
0.38
-3.51
0.76
-2.27
-0.35
2.27
-0.1
-1.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1029.715

>  <PUBCHEM_SHAPE_VOLUME>
257.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
