16554
 OpenBabel05082101303D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -1.0609   -1.0489   -0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    0.9503    0.5069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -0.0560   -0.1421 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    1.0517    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.1973   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -0.0918    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    1.4351   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -1.4625    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261    0.6577   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941   -1.6051   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -0.8691   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997   -0.1216   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -1.0894   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382    1.0523    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    1.9905    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    2.0596   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611    0.3712   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -0.2272    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    0.2081    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    2.5020   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    1.2727   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -2.0351    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -2.0559    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    0.9781    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    0.9911   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -1.3706   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -2.6761   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247   -1.1415   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720   -1.2692    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    1.7017    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157   -0.6342   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773   -1.5267   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -1.8773   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977    1.1046    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165    0.9073    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    1.9867   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16554

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
12 0.69
13 0.3
14 0.3
2 -0.73
3 -0.66
30 0.37
4 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 donor

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000040AA0000001E

>  <PUBCHEM_MMFF94_ENERGY>
42.4854

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18261109664543196054
11031198 65 16008746896556844552
11471102 20 18259702298270669924
12932764 1 16877937222793730883
13705890 14 18408042935438957732
14251717 144 18333447664053046710
15536298 74 18342740702361479214
15757776 16 18187642475450819746
15775835 57 18413113874218058108
16945 1 18187094931476316112
18186145 218 17676490544440813386
19422 9 18413392033733119831
20201158 50 18186805768471417242
20233049 118 17846495898498409680
20606313 2 18113056051866161716
20645477 70 18335979796799094247
20820808 20 18261113006244010824
231179 274 17168129161658704525
23402539 116 18334849477460464130
23402655 69 18335421227406353181
23559900 14 17704073980553205804
25 1 17822297889733866240
2748010 2 17826539904778903096
3060560 45 17603855736852829974
528886 8 18333731346980369178
581208 293 18335137613715069156
7364860 26 18129090294005360633

>  <PUBCHEM_SHAPE_MULTIPOLES>
272.28
6.55
1.68
1.07
4.6
0.15
0.18
0.26
-1.16
-0.6
-0.17
-0.09
-0.01
-0.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
524.783

>  <PUBCHEM_SHAPE_VOLUME>
163.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
