106530
 OpenBabel05082101313D

 45 44  0  0  1  0  0  0  0  0999 V2000
   -1.1035   -3.0984    1.7960 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -0.0795   -0.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.5898    0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -2.1202   -1.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -1.7201   -1.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    1.3651    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    2.2386    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    1.7309   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    1.5035   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    0.5363   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223    0.3831   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706    0.3740   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    0.7755    1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    2.8684    1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348    3.3148   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.9138    0.8612 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2474   -2.5478    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -1.4274   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -1.5934   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795    2.2864    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    1.5179    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    2.4602   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183    2.2287   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653    2.2191   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    1.0862   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -0.1598   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    0.8839   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    0.7425    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -0.0651   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    0.2279    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    0.7502   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346   -0.6109   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893    1.3042    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    0.8806    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -0.2933    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    3.4986    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    2.1102    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    3.4967    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    4.1310   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262    3.7413    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    2.9022   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -1.0677    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -2.9314    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -3.4029   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -2.2224    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 45  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  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 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
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  1  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106530

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
35
34
6
26
5
30
29
38
12
13
9
24
14
28
18
17
10
23
15
16
7
22
1
4
11
36
25
31
37
19
3
8
33
27
32
20
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.41
10 0.28
11 0.28
16 0.29
17 0.06
18 0.66
19 0.66
2 -0.43
3 -0.43
4 -0.57
45 0.18
5 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
3 6 12 13 hydrophobe
3 7 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001A02200000022

>  <PUBCHEM_MMFF94_ENERGY>
29.1845

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17895768270604238763
11221954 11 18267302221573772370
12596599 1 17915749669493040479
12670545 47 17968389961314971819
13140716 1 18338790234461246672
14178342 30 18197482137862090856
18219364 16 18261105232189869637
18981168 100 18199752612156000290
20304884 271 18339079414345392530
20600515 1 15368908932687245201
20671657 1 18342736308314568748
21041028 32 17471568828681265050
21524375 3 18409445882042800527
22182937 141 18267024036304627472
23558518 356 18193548089763235583
23559900 14 16590283969929897695
238 59 18047437150523109933
2748010 2 18195808698781964548
3524813 1 18114745906395306332
474 4 18411976975105627265
49207404 50 18261685869108597569
5282274 181 18118427230439402321
5939293 188 18198332953724411356
7832392 63 18343577421914820462
81228 2 17757822704001276849
9981440 41 17697573830591466088

>  <PUBCHEM_SHAPE_MULTIPOLES>
371.38
6.1
4.16
1.46
2.92
0.43
0.24
-3.25
0.05
-1.38
1.14
0.23
0.34
1.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
697.053

>  <PUBCHEM_SHAPE_VOLUME>
233.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
