61010
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.2424    0.7035   -0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -1.5980   -0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.9506   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    0.2655    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    0.4078   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    0.8552    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    1.2282   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -0.9203    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    0.7207   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -1.4278    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -0.6073   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   -0.5781   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    2.0275    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    0.8218   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.8126    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    0.4218    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.9246    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    0.3688    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    2.2639   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -1.6182    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411    1.3591   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   -2.4639    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -1.0031    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -0.5577   -1.8336 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 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61010

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
32
28
33
39
20
6
42
45
40
26
29
34
41
46
17
30
3
43
25
47
8
49
27
9
2
10
48
18
14
4
13
24
16
5
21
44
23
19
12
22
15
11
7
36
35
37
31

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 0.66
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.06
3 0.14
5 -0.14
6 0.28
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 5 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000EE5200000020

>  <PUBCHEM_MMFF94_ENERGY>
30.7955

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18113911458890493788
10608611 8 18412256250837880617
10751810 167 17822015306560602173
12032990 46 18409171047486144363
12186901 62 18113620041212036421
12932764 1 17346310544151930464
13296908 3 18413106177615376232
14144814 61 18113892767145361553
14325111 11 18410290311262443129
14993402 34 17385721409242135413
15219456 202 18343580754561242609
15775835 57 13840275818230395346
17834074 16 18412546513354420214
18186145 218 18334572408592671957
190213 19 17385442128635075109
19107657 162 18336546130922883699
20201158 50 18272655597703087654
20279233 1 18343576369663377672
20281407 28 18342180002570033363
20645476 183 16877946061377873763
20645477 70 17775282746781395228
20715346 28 18272362122292183937
22169311 21 18343575265614137338
22485316 2 18201717374999815414
23048698 100 15554445231947423560
23402539 116 17821722845727604436
23559900 14 18411413999751758208
3248919 1 18337660992653005584
581208 293 18129936892520850698
7364860 26 18120940765339098660
93112 12 18408605859490868980

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.93
1.45
0.86
1.69
0.29
-0.07
0.95
0.93
-0.13
0.04
0.44
-0.04
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.635

>  <PUBCHEM_SHAPE_VOLUME>
135.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
