6284401
 OpenBabel05082101313D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.6606    1.0722    0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -1.1959   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -0.2706    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    0.9564   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.4052   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -0.5509    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    0.3481    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.1757    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -1.1083   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    1.2901   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157   -1.2752   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071    1.1231   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -0.1595   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -0.3872    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    1.0088    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    1.7664   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -0.3951   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -0.8273   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -1.5417    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    1.3391   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252   -2.0041    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    2.2993    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382   -2.2735   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    1.9916   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211   -0.2894   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  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
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6284401

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
19 0.15
2 -0.56
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.7
4 0.28
5 0.28
6 -0.29
7 -0.18
8 0.03
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 2 3 4 5 rings
6 8 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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005FE47100000002

>  <PUBCHEM_MMFF94_ENERGY>
31.2783

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412819196564822041
10751810 167 18411423894844503881
11543360 7 18409169943167813832
11715629 250 18259977176283381820
12173636 292 18336819815034485493
12186901 62 18411984628943012341
12932764 1 17677042456354703249
13296908 3 18202560696038923843
13675066 3 11383835978267178391
14144814 61 18334571330713941537
14325111 11 18410290306904016513
15669948 3 18339068372121780483
18186145 218 17385722478414912738
190213 19 17989486320528180896
19422 9 18335981991052459786
1986462 14 18341895177803648991
20279233 1 17203600489245129810
20325693 3 18341060652846980999
20361792 2 15123507003948684296
20645477 70 17846222129104764238
22485316 2 17346595296220200190
2255824 54 17458340785192797834
23402539 116 18334288782554569500
23402655 69 18408605842495700548
23559900 14 18343015567441537170
474 4 17168996749606362188
4990 188 18342463625383904462
57096353 35 18260824938376657695
7364860 26 18127126604866757304
77779 3 18411139134128128014
93112 12 18413389834551537276

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.51
1.35
0.82
1.33
0.04
-0.04
0.33
-1.72
-0.45
-0.04
0.52
-0.05
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
537.171

>  <PUBCHEM_SHAPE_VOLUME>
144.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
