56843050
 OpenBabel05082101323D

 31 31  0  0  1  0  0  0  0  0999 V2000
    0.0116    1.2651    0.3368 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -1.3109   -0.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -0.2338   -0.5076 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8652   -0.7338    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    0.5819    0.5590 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1117    0.0452   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -0.8667    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    1.3338   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -0.5652    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    1.5320    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -1.7942    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    0.7465   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.0060   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -0.7501    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -1.7830   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.6143    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -0.0469   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606    1.3252   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    2.3840    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -0.4854    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682   -0.0579   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -1.6249    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527    1.6990    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0762   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    1.9994   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -1.9186   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271   -1.4647    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -2.7810    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029   -0.1062   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    1.5000   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    0.5000    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
56843050

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
11 0.06
2 -0.7
3 0.48
5 0.29
7 0.33

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
3 6 9 10 hydrophobe
5 1 2 3 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
03635B2A0000001C

>  <PUBCHEM_MMFF94_ENERGY>
27.8521

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411980295062865872
11132069 177 18341891892053486232
12251169 10 18335419037204737864
124424 183 18412261718657828266
12500047 106 18260824869435485190
12932764 1 17168133534130590372
13296908 3 18410576227419798314
13380535 76 18340769247684693015
14325111 11 18410857693817221268
14897335 6 18410291367882504711
14993402 34 18410290281276877917
15219456 202 18270960262109799984
15775835 57 18260269624943465288
16945 1 18268443346849587465
17846911 113 18272647909394947744
18175812 5 18412545422622488364
19422 9 18186524340865908294
200 152 17417806240640315031
20201158 50 18273216361380628326
20279233 1 17561366171328875038
20528008 55 18412823581652389673
20645477 70 17274546404218784750
20871998 184 18200882875945216367
21293036 1 18202560657627038605
21501502 16 18265619955888064149
23402539 116 18339914936161813101
23402655 69 18200301110367838325
23463225 33 18409731759687666908
23559900 14 18341891862447774442
2748010 2 18270680990482882477
3248919 1 17560813112579550192
366044 4 18410009893311768067
58051976 100 18334858316181464542
6333449 129 18412545414122087959
69090 78 18411415094736121823
7364860 26 18196652891604884654

>  <PUBCHEM_SHAPE_MULTIPOLES>
245.82
7.09
1.71
0.73
2.84
0.08
-0.01
-0.49
-0.07
-0.7
-0.06
-0.02
-0.01
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
462.506

>  <PUBCHEM_SHAPE_VOLUME>
154.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
