60979
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.6570   -0.1400   -0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537   -0.7657   -0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    1.9651    0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    0.4243   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    1.3154    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -0.8669   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   -0.3756   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    0.9154    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -1.2668   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    0.8411   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962   -0.5504    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -1.6917    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008    0.1959    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    2.3257    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -1.5901   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.6576    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -2.2734   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    0.2863    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452   -0.8790   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789   -2.0631    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -2.5184    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -1.3733    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076    0.4825    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    1.0631   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850   -0.2834    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
60979

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
12
6
9
10
11
13
4
7
3
8
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.63
11 0.28
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.36
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 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>
0000EE330000000C

>  <PUBCHEM_MMFF94_ENERGY>
48.7831

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060700593627305214
11132069 177 18131348647939009478
11471102 22 18271814535505332659
11543360 7 16660653980985478390
12032990 46 18342181042347894350
12251169 10 18060425750380877219
12500047 106 17749658607074485359
12932764 1 17131537380368785196
13214271 11 18341325613300145484
14252887 29 17917439721907490462
14325111 11 18342453699740908996
15219456 202 18058735693223333790
15309172 13 17775287170471447111
16945 1 18272645779112086158
17844478 74 18412267250465000653
19026448 5 17095525063450565860
200 152 17846487141708874645
20201158 50 18410013234664754379
20279233 1 18409450284774493743
20645477 70 17630601228481234430
21061003 4 17917710227458632105
23402539 116 18335691754869940655
23402655 69 17914034414491151349
23557571 272 18263365802421940180
23559900 14 18263639568449221114
2748010 2 18057326084967180342
3312278 4 18341613650997492248
5104073 3 18341327791497151850
568465 68 18130519637847067187
8809292 202 18187651348763816699

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.83
1.61
0.8
2.08
0.22
0.05
-1.56
1.43
-0.85
0.15
-0.25
-0.17
0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.429

>  <PUBCHEM_SHAPE_VOLUME>
145.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
