61048
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.9837   -0.9506    0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    1.1723    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    0.2033   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -0.7835   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -0.3042    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    0.4636   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    0.0899    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    0.1802    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582    1.2416   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802   -1.1476    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191    1.1541   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -1.2350   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607   -0.0842   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    1.1895   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -0.4350   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -1.7661   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    0.4008    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -1.2716    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -0.4238    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    1.1860   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    0.8707   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -0.4582   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720    2.2128   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -2.0571    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793    2.0500   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -2.1988   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -0.1521   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  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 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  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 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61048

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
4 0.28
7 0.09
8 0.63
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
6 7 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EE7800000011

>  <PUBCHEM_MMFF94_ENERGY>
43.8694

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15769775762421476156
10465860 71 18342750623609650916
12162725 195 17894915122405676652
12932764 1 18060693996351946467
13296908 3 17489870418921162324
14943859 89 17385724686328594857
15219456 202 18129653226905337961
15375358 24 17846490418114812907
15669948 3 18335418006022748815
15775835 57 17458068166105860964
18186145 218 15574716880826701874
190213 19 15554727780665931946
19026448 5 17676203576448915994
200 152 16773790403326400661
20201158 50 18202282493938283335
20279233 1 17918269848738409094
20281407 28 18202285818190209939
20281475 54 18343868813913059939
20645476 183 17967819391631151058
20645477 56 18337110064756313413
20645477 70 16200150937508990092
20871999 31 18261385677017851775
22485316 2 16487253266011579103
23048698 100 16877660158547901632
23402539 116 18114170930564961630
23557571 272 18271257040186900781
23559900 14 18269835324950955662
2748010 2 18052810644368324947
474 4 16371582543026636228
528716 315 18412833486041971325
573450 72 18115012039790988202

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.74
1.28
0.99
2.86
0.02
-0.01
0.3
-1.55
-0.8
-0.01
0.92
0.08
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
521.201

>  <PUBCHEM_SHAPE_VOLUME>
148.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
