61229
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.8636   -0.5433   -0.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    2.0201   -0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708   -0.5678    0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395   -0.5086    0.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    0.9524   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.3342   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    0.0687   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    1.1538   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -1.4193   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -1.2180   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648    0.2785    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -0.7905    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    2.3708    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -1.4626    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    2.1595    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -2.4232   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -2.0738   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698    1.2783   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    1.8861    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    3.4549    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    2.0969    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -0.8163    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -1.7024    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -2.4315    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61229

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 -0.15
11 0.42
12 0.66
13 0.28
14 0.06
15 0.15
16 0.15
17 0.15
18 0.06
2 -0.36
3 -0.57
4 -0.57
5 0.08
6 0.08
7 0.09
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 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>
0000EF2D00000016

>  <PUBCHEM_MMFF94_ENERGY>
64.0754

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334298647450922055
10219947 1 18272369733058641463
11086676 242 18408889499025569328
11132069 177 18270667715139780250
12032990 46 18339651014167931806
12251169 10 18342737433669937747
12382932 28 18052820252004450761
12644460 14 18262253225292691713
12696612 119 18341045315292147236
13140716 1 18269276923151525587
13172582 1 18343018878550267927
13705890 14 15791744000402072059
13922767 16 18342175544895341309
14252887 29 18341903952190187250
14344429 50 18410863173905269445
14993402 34 18341610395375267823
15076042 46 17760914152915638290
15375462 189 18260259737876269026
16945 1 18271805696636607071
20511035 2 18194411206227633079
20559304 39 18409737243923210063
20645477 70 18410012169866215151
20871998 22 18269001898777733358
21501502 16 18128251401230131879
21501925 9 18412543232505600359
22112679 90 17773867774338091575
2297311 6 18198629844167000590
2334 1 18052539060685446871
23419403 2 14937367261593798954
23552423 10 18118683450886950189
2748010 2 18195532712557011751
528862 383 18338230582599505745
58734985 188 18342737420648171808
7364860 26 18200031875319868624

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
5.39
1.98
0.95
2.56
1.08
-0.12
-1.18
-1.57
-0.97
-0.24
-0.22
-0.15
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
552.388

>  <PUBCHEM_SHAPE_VOLUME>
149.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
