721860
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -2.6247    0.9584    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    1.7978   -0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110   -1.4094    0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    1.3388   -0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -1.3788    0.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -0.6082   -0.2557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0560   -1.2627    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -0.5682    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -0.6490   -1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.8308    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.3173    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    0.8013    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -0.6772    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    1.4414   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    0.7022   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -1.3076    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -2.3026    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -1.6731   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -0.0467   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -0.2517   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -2.3456   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718   -1.0122   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -2.3916    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040    1.5004    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    2.5192   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    1.8917    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -0.8063   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    2.2890   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
721860

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
3
7
5
10
4
8
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 0.66
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
2 -0.57
21 0.36
22 0.36
23 0.15
24 0.15
25 0.15
26 0.5
27 0.45
28 0.45
3 -0.53
4 -0.53
5 -0.99
6 0.33
7 0.14
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 cation
1 5 donor
3 1 2 10 anion
6 8 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
18

>  <PUBCHEM_CONFORMER_ID>
000B03C400000009

>  <PUBCHEM_MMFF94_ENERGY>
45.6178

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18270389508390861594
10608611 8 18335698355891932372
10922523 26 18201157650588062590
11132069 177 18340197493322342256
12491281 212 18272942600070359488
12932764 1 17489020560736153122
13024252 1 11242243070276845223
13296908 3 18413389821825046886
13581323 91 17275385425689583103
13764800 53 14707481422345842397
14144814 61 18408884053165176554
14325111 11 18408886239335282552
15442244 35 18338235951677566216
15536298 74 18341895195336939442
15775835 57 18412550903043144289
16945 1 18196080256214724642
17844478 74 17530975661094049453
18186145 218 17967530151769943422
19422 9 18342179959715507238
200 152 18271515494624168903
20279233 1 15936402368707240544
21501502 16 18410576188633223810
23402539 116 18269829981721443895
23402655 69 18411411821971114005
23557571 272 16486393516696280835
23559900 14 18340764837665870570
2748010 2 18408324401904868030
3248919 1 18336535092883202674
45790113 50 18410579521775947479
63268167 104 18410572872797353576
74978 22 18334571334908850818
7832392 63 18339359647818228232
8030462 33 18271800271807990903
81228 2 16808439454596673914
90525 40 17988924474518732479

>  <PUBCHEM_SHAPE_MULTIPOLES>
280.23
6.16
1.75
1
2.23
0.2
-0.18
0.06
-0.23
0.08
0.03
-0.86
0
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
586.722

>  <PUBCHEM_SHAPE_VOLUME>
158.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
