80584
 OpenBabel05082101303D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.4875    0.5994   -0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -1.3790   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    0.3090    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.0258   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    0.2872    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    1.4591   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -0.9041    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.0048   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159   -2.1123    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    1.4392   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -0.9241    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    0.2476   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    2.5272    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   -3.5798   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    0.4863   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    1.2841    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -0.3459    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    2.3915   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -1.8217    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    2.4911   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448    2.3074    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -1.7610    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -2.0536    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661    2.3513   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -1.8520    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061    3.6108    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    2.0509    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    2.2925   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -4.1762    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -3.9526   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -3.7320   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455    0.2320   -0.5107 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  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  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 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 32  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80584

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.15
11 -0.15
12 -0.15
18 0.15
19 0.15
2 -0.56
24 0.15
25 0.15
3 0.14
32 0.15
4 0.56
5 -0.14
6 -0.15
7 -0.15
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00013AC80000001E

>  <PUBCHEM_MMFF94_ENERGY>
39.3168

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.259

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408321060362757285
12839892 36 18266440165882401946
12932764 1 18265350442484670773
13380535 76 18261953054280682305
14178000 22 18123741213402679440
14648413 74 18336829667330662249
15219456 202 18409451396917796249
15375462 6 18410011035488362301
15442244 35 18051696538183253249
18186145 218 18129399235693535304
18619055 16 18342172229111783183
20645477 56 18114179688657938573
20645477 70 18340765949598183311
20671657 1 18339928112662268246
20671657 53 17982456996869155894
21499 59 18339076124310812164
21501502 16 18270963445192126153
21524375 3 18200314467288600772
21618674 54 18410852170774108837
22802520 49 18188502267805455643
23402539 116 17970617717859490495
23419403 2 17388506373648752446
23532345 88 18269260301395903839
23552423 10 18337392643396941027
23557571 272 17385443211573450197
23559900 14 18267575828091464082
257057 1 17833548999132154906
2748010 2 18048339991314003018
305870 269 18336824286142932492
474229 33 18121499325851286914
53777708 50 18271243820725728801
58051976 378 18340766052228784541
6138700 20 18339086987306503174
7364860 26 18410854317951847186
74978 22 18194124019102563611
81539 233 18335699477052275180
9709674 26 18336548231336347939

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.43
3.24
0.75
1.83
2.24
0.01
-2.96
-0.25
-4.15
0
-0.01
0.03
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.181

>  <PUBCHEM_SHAPE_VOLUME>
164.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
