6437291
 OpenBabel05082101313D

 38 39  0  0  1  0  0  0  0  0999 V2000
    0.9600   -0.9397    0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -0.1522   -2.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903   -0.6826   -0.5948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4620    0.6051    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -1.6172   -0.1904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6123   -1.5739   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    1.4895    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    1.5359   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -2.3476    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -2.3942    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    2.8580    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    2.8833    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -0.2436   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    0.3905   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -0.1922    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    0.3808    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -0.4225   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    0.3752    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -2.3583   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -2.2568   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -1.0353   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    1.6380   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    1.2181    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    1.2103    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    1.6190   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -1.8199    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -3.3520    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745   -1.9598    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -3.4217    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    3.6680    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    2.9935    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    3.0111    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    3.7124   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.2964   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -1.1279    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    0.5683    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    1.3237    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -0.3267    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  6  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437291

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
33
24
42
47
5
30
45
4
22
48
21
40
12
32
11
25
37
14
27
6
35
3
18
43
2
26
39
9
29
36
7
38
13
41
34
46
19
16
23
17
15
10
20
31
8
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
13 0.71
14 -0.14
15 -0.29
16 0.14
2 -0.57
34 0.15
35 0.15
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 2 acceptor
5 3 5 6 9 10 rings
5 4 7 8 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
006239AB00000021

>  <PUBCHEM_MMFF94_ENERGY>
49.6968

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18040708208939991848
12532896 13 18196376918322550389
13140716 1 18267591376078934033
13275264 69 17971214730787307755
13296909 8 18410004451435171302
13544592 271 18059850653932979628
14420673 8 18050278169186437594
14614273 12 18260824852630026397
14817 1 10280360967571110901
15375462 478 18337385067153739366
16945 1 18337410278490324039
17780758 139 18118091777126021506
18915476 22 16845022199739112574
19049666 15 18200040530037724854
20388701 513 18340780311351414970
20510252 161 18412545426922672082
21524375 3 17980486654709478085
21650355 55 18265892643256322226
21731228 192 18121788231131852481
22802520 49 17914920663247809062
2306618 200 17894896439065817710
2334 1 18051983802997522325
23402539 116 18200863084630460455
23419403 2 17832111159839882485
23557571 272 18201454587531285510
23559900 14 18270405984671061702
25610 171 18341059604669349098
2748010 2 18128838389836109711
305870 269 17830457176344739696
3071541 236 18334860480749789169
31174 14 17254853377655275763
427121 178 18054523404132346857
5706482 22 18336260128897428363
6992083 37 17676488324311980310
7364860 26 17115512840249835357
81228 2 18268171836502932713
84936 182 17477197233025211144
90316 7 18340491187090684954

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.44
3.15
1.16
7.62
1.17
-0.31
0.36
1.44
-3.43
1.04
0.44
-0.24
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
651.854

>  <PUBCHEM_SHAPE_VOLUME>
183

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
