638024
 OpenBabel05082101313D

 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.9470   -2.5280   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -0.4022    1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    0.5824   -0.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -0.2329   -0.4081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299    2.1483    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678    0.7611    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    2.1917    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732   -0.3141    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    1.0838   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134   -1.3749   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -1.1942   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -1.1731    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -0.1038    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    0.0599   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.4586   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.3180    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   -1.0014    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -0.1476   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    0.6319   -1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    0.8378   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4469    0.0346    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503    2.4041    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279    2.8980    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185    0.5664    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6519    0.7233    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808    3.1683   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    2.0762    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6835   -1.3033    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3792   -0.1969   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    1.2493   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    1.0833   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -1.0844   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -1.3188    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436   -0.7456    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -1.6129    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    0.9220   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    0.4514   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904    1.2803   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -0.8208    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168    0.8006    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
638024

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
10
9
16
3
17
11
2
15
4
12
5
14
8
6
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.62
11 -0.14
12 -0.15
13 0.08
14 0.03
15 0.08
16 -0.15
17 -0.15
18 -0.18
19 -0.15
2 -0.36
20 -0.15
21 0.56
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.66
8 0.3
9 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 2 3 13 15 21 rings
6 13 14 15 16 19 20 rings
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009BC480000000A

>  <PUBCHEM_MMFF94_ENERGY>
54.8181

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.603

>  <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 17489874821679333955
105312 117 17632576041991498015
10730089 173 18413393120486641209
10906281 52 17822585971029804078
10912923 1 18113897212389156990
12107183 9 17755849827689978394
12236239 1 18040713671088664490
12596602 18 16732988639095318105
12616971 3 17894352189299782884
13167372 99 18334576832925997000
13177829 73 18409168796422140765
13590594 115 17168139023220829620
14251764 18 18040999569918730302
14461889 52 11025807530896699868
14849402 71 17896044407153788452
15183329 4 18113896065975735062
15274700 147 15183686836002716208
15716309 27 13984664754346496907
15880784 105 14562825377918706389
16079462 125 16917062265767604738
17844677 252 18200031883693187859
19489759 90 18201435904434389383
20281389 69 18412824677080027561
20645477 56 18273216391962519959
21033648 29 17275089657204110546
21267235 1 16950556650716114554
21315759 40 17676770963330745123
21623969 137 15285356198216039968
220451 1 18259984886092634338
22061861 79 16271934791721820380
23081809 10 18187080693834076086
23198884 109 15985106280738588529
23402539 116 18410568517821789406
23559900 14 8718247011305905207
5104073 3 17313666091806185880
5283173 99 16773524269572153369
5385378 56 18200604583639745411
542803 24 18335419088681256278
54446538 1 18040715878981657117
5718773 13 12325113624311992249
7226269 152 18271805700810657977
9996256 80 17822013137813458803

>  <PUBCHEM_SHAPE_MULTIPOLES>
409.58
17.64
1.77
1.31
5.55
0.03
0.01
5.09
3.99
-3.54
-0.13
0.76
0.19
-1.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
872.391

>  <PUBCHEM_SHAPE_VOLUME>
226.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
