6436548
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -1.2468    1.1280   -0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -1.2268    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    0.1876    0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2853   -1.3800    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -0.3012   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.3150    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -1.4574   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -2.3157    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    1.0696   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    0.5236    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151    2.7301    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    0.0846    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805   -0.2168    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749   -0.1405   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262    0.1847    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -2.3684   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -1.3227    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -0.5367   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   -0.3003   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -2.3928   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -1.5390   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -0.6493   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -2.1628    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -2.3501    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -3.3086    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    1.8992   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    3.0662   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    3.4305    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    2.8189    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031   -0.0281    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -0.5411    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -0.5915   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615    0.8917   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886   -0.7096   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436548

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.49
11 0.14
12 -0.14
13 -0.29
14 0.14
26 0.15
3 0.2
30 0.15
31 0.15
5 0.14
6 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
13

>  <PUBCHEM_CONFORMER_ID>
006236C40000000C

>  <PUBCHEM_MMFF94_ENERGY>
32.164

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343024371697238930
11132069 177 18412823611838564658
11680986 33 18197783417296461240
12138202 97 17968667149455703554
12423570 1 12495137184197352246
13380535 76 18267583701009006776
14251717 144 18411414029584264839
14993402 34 18273498983140032950
15219456 202 18113897152502123429
15757776 16 18411693271077891255
15775835 57 18339363066611838772
16945 1 18409735096566039224
18175812 5 18040718103716486037
193761 8 17834963348994896880
20201158 50 18261111829375602835
20511035 2 18051140486126449436
20588541 1 18335431204757436168
20645477 70 18413101746058712983
21501502 16 18117837707539241909
21639500 275 18340197613444516701
2334 1 17617945072340912376
23402539 116 18271244907320871262
23419403 2 13851898781185531909
2748010 2 18338230449729897652
3060560 45 18412536639419532591
5084963 1 18342453742305336778
5255222 1 18263362645573218384
528862 383 18410288133740242040
63268167 104 18411982485443036681
77492 1 17632301176747870217
81228 2 17547294402093587633

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.71
2.26
1.09
3.25
0.43
0.18
-0.04
0.68
-1.17
-0.32
0.39
-0.27
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
567.726

>  <PUBCHEM_SHAPE_VOLUME>
165.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
