26289
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -4.2590    0.0000    0.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -0.0001   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    0.0002   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -1.2605    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    1.2604    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    1.2081   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -1.2078   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    1.2080   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -1.2080   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -0.0001   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0999    0.0000    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -0.0006   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -1.4172    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -1.1709    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -2.1610   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    2.1606   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    1.1707    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    1.4178    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    2.1732   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -2.1729   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    2.1574   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -2.1576   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26289

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 0.07
11 0.48
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
3 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
000066B100000002

>  <PUBCHEM_MMFF94_ENERGY>
26.6197

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408602552392294978
10219947 1 18410577283913155333
11062470 55 17846500352569418833
11471102 20 18410288108081279565
12032990 46 18336272266575454319
12251169 10 18412819184186023530
14325111 11 18411138030437713917
15775835 57 18342739658536720160
16945 1 18410576184206355318
193761 8 17617659856431589735
20528008 55 18342735251684139616
20645476 183 17823438143421854262
20645477 70 18410852127450318415
23235685 24 18411978083112192117
23402539 116 18202271485889416853
23402655 69 18267850698326690077
23463225 33 18336265660942009950
23552423 10 18189055463840616438
2748010 2 18122063100469843957
369184 2 18411696591082121862
449060 62 18341335577998870264
5084963 1 17822577105657967092
528886 8 18412541050140000627
53812653 166 18271240646449641120
7364860 26 18343302557509768110

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
5.92
1.45
0.65
2.22
0
0
0
-0.72
-0.75
-0.04
-0.1
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
455.166

>  <PUBCHEM_SHAPE_VOLUME>
126.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
