7311
 OpenBabel05082101303D

 37 37  0  0  0  0  0  0  0  0999 V2000
    2.3950   -1.9926   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    0.8608    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    0.4156   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -0.0085   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -0.2351    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.5829   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    1.7795    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    1.7832   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.1018   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -0.0225    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -0.0258   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    1.9608   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.3984    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -1.6051    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -2.1966    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    1.6622   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    2.3953    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    2.4648    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    1.1809    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    2.4690   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    2.3986   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772    1.1873   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    0.8313   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -0.4909    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -0.4893   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    0.4630    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -1.1029    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    0.2439    2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   -1.1062   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702    0.4598   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    0.2378   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952    2.3697   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    2.3633    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    2.3609   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -2.2457    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -3.2806    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799   -2.9582   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 37  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
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  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
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7311

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
13 0.08
14 -0.15
15 -0.15
16 0.15
2 0.14
3 0.14
35 0.15
36 0.15
37 0.45
4 -0.14
5 -0.14
6 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
4 2 7 8 9 hydrophobe
4 3 10 11 12 hydrophobe
6 4 5 6 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00001C8F00000002

>  <PUBCHEM_MMFF94_ENERGY>
65.5851

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336546032196638441
10967382 1 18410575071862599046
10980938 120 18412263908980574346
11543360 7 15625941018382642752
12932764 1 18131915953284615921
13140716 1 18194403518215113280
13380535 21 18338530736304701138
13380535 76 18410569608749042822
13583140 156 16660912383350343537
13618510 140 18334016120091400500
13764800 53 18263934413120723025
14144814 61 18410855447243318561
14289901 80 14996286958710967469
14897335 6 18340477949985803606
15219456 202 18260554377143746707
15309172 13 18409455812328650067
15775835 57 18201722842735971201
16945 1 18410574028122268581
17844478 74 18187097139205615865
18186145 218 17989210360252775929
20233049 118 18412261727538290192
20510252 161 17908986852353353442
20511035 2 18411980303937682614
20645477 70 18339635621564292807
20671657 1 18408327696266129548
20715346 28 17967255286721423567
21028194 46 18412265059841801705
21041028 32 17911816673097352755
21501502 16 18339638915487430997
21524375 3 18413108389566108463
21639500 275 18341879793088441405
22094290 62 18335138726185425836
22854114 111 18412547608639535681
230 275 18408040719040771108
2334 1 17546164563786162697
23402539 116 18272359893283356685
23402655 69 18270670975162532541
23419403 2 15077001896889893115
23463225 33 18333731312552078394
23493267 7 17603303734929269473
25 1 18412831269828381386
2748010 2 18263361404306506061
276578 36 18341063976756055088
305870 269 18336541621006535387
3071541 158 18192154789403277774
53812653 166 18342176691519454946
63268167 104 18342459184065869635
7364860 26 18271806757456917494
7832392 63 17838895941268280001
81228 2 17619626221145661531

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.88
2.22
1.04
1.33
0.44
0
-1.81
0
-0.73
0
0.24
-0.38
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
624.055

>  <PUBCHEM_SHAPE_VOLUME>
177

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
