5273464
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.3658    0.0250   -0.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    1.9959    0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -0.5351   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -0.8755    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -1.7596   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.0932    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    1.1496    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124    0.0139    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    1.1718    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    0.9875   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -1.2782    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330    0.8830   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -1.3827    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447   -0.3022   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    0.2039   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943   -1.4059    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    0.0135    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276   -1.5102    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -2.2056   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -1.4899   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -2.5169   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -0.9412    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    2.1501    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    1.9220   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -2.1311    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    1.7226   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -2.3054    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5277   -0.3840   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5273464

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
5
3
8
22
13
16
7
2
19
12
20
21
4
15
9
18
14
10
11
6
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.28
6 0.03
7 0.71
8 -0.18
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 4 5 hydrophobe
6 6 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0050777800000005

>  <PUBCHEM_MMFF94_ENERGY>
38.2806

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409725196914854829
10751810 167 17822016384481413847
10922523 26 18408884061712997733
11543360 7 15430329056500442711
12032990 46 18409453600362476725
12186901 62 17531242825650992111
12932764 1 17702383034068692293
13296908 3 18336263526258874289
13675066 3 17917704686713163705
14252887 29 18273494555519419602
14325111 11 18336545010068255525
14866123 147 16975346002714098290
15219456 202 18411981403227517405
15239191 94 18114180839012581723
15536298 74 18409163346124466624
17804303 29 18335141973027649437
17834072 8 18261670385725004685
17834074 16 18408604768622066067
18186145 218 18113896065685460989
1986462 14 18113617885249229927
200 152 17775562040326149837
20279233 1 18411419556837948656
20281475 54 18337680702648063804
20374829 77 18261393308752886126
20645477 70 18412543236368148630
20671657 53 18270972254080327420
20871998 22 18342739564464151564
21501925 9 18272083903217084256
2215653 11 18341611469475723271
22485316 2 18187362134092066256
2255824 54 17895196640537716972
22943178 12 18337386144990128785
23402539 116 18272644637563635957
23559900 14 18411134757725654696
42 15 18334573546795753377
474 4 14045444700689526794
5104073 3 18410294744127564481
58051976 100 18260829302274530767
7364860 26 18341051938532982080
77779 3 18335986445144535701
93112 12 18260830418686218997
9709674 26 18263928902551510275

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.21
1.72
0.89
0.39
0.1
-0.06
-2.85
0.36
-0.7
-0.04
-0.74
-0.22
0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
563.69

>  <PUBCHEM_SHAPE_VOLUME>
160.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
