16115
 OpenBabel05082101303D

 35 36  0  0  0  0  0  0  0  0999 V2000
    6.3015    2.0043   -0.5219 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.5147    0.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092   -1.0476   -0.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -0.0855   -1.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209    1.1306    0.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -0.4501   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -1.1652    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.3801   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -0.8692    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -0.7406   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -1.2295    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -0.0896   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.6848    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9460    1.3313    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073    2.2704    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.6834    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -1.2457    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727    1.5194    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -0.4098   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787    0.9729   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -0.0556   -2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -0.9291    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    0.3392   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -0.7027   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -1.5589    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5212    2.1393    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6815    1.6042    2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5554    0.4245    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995    2.3387    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    2.2033   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887    3.1831    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    1.1319    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -2.3218   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.5946    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456   -0.8499   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16115

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
9
10
2
16
4
3
15
14
12
17
18
7
6
5
8
19
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.15
12 0.69
13 0.08
14 0.3
15 0.3
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.17
20 0.18
21 0.15
22 0.15
23 0.37
24 0.15
25 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.55
5 -0.66
6 0.12
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
6 13 16 17 18 19 20 rings
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
00003EF30000000B

>  <PUBCHEM_MMFF94_ENERGY>
82.0881

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16008750251469797252
10447042 23 8790879666766918808
10595046 47 18412822495374011863
106641 1 16660653985370135865
10670039 82 16701750362414046041
10912923 1 18410282597802158875
12107183 9 17690557486032958883
12236239 1 18131349713375585922
12403259 415 17604141532682574934
12555020 224 12319734769719330069
12596602 18 17530684295050620217
12633257 1 17023454374120928704
12670543 26 14548742768222523307
12730499 353 18260552229871667122
12895836 83 17631728391514545988
12954195 1 13038643811921716603
13167372 99 18340486677813016904
13955234 65 17822846473507662074
14251751 18 8646769984480498452
14251752 14 17346600742729173086
14341114 176 18334581213597304209
14341114 328 18410572851834161649
15081414 286 18260265248794317140
15163728 17 17702680855849219669
15183329 4 16917076537912397504
15188451 53 11674878922300607273
16752209 62 14979963544919231062
17834072 8 15051730889219279157
17844677 252 18341337712323270887
17959699 21 18341894078160334440
18785283 64 16661506149420022332
20374829 77 11455895766743231182
20645477 56 17385436640041696582
21033648 29 16950271880544602149
21637258 2 7781514780953988673
22079108 93 18113621183636550259
22224240 67 17530687598323160131
23402655 69 18342736351839248158
23559900 14 17416968322412414638
26918003 58 11602813601500293878
2838139 119 18342170068611903696
29717793 49 17489595546015996190
463206 1 11600006561421601908
474 4 18259983803222604236
5104073 3 17894627084972269498
542803 24 18413387631122668143
54446538 1 18341607114009788341
559249 180 8790891774643846217
5718773 13 10807668761736861860
59682541 35 17895769482281123041
59682541 52 17703247152452350100
59755656 520 18186236242939338410
633830 44 18410848841737039942
76465 3 10015586099412809392
8272917 22 18200314316880823862
960060 61 12679457621133778648

>  <PUBCHEM_SHAPE_MULTIPOLES>
391.76
14.48
1.92
1.09
0.74
0.86
0.11
8.36
-0.01
-0.4
-0.26
0.51
-0.15
-0.93

>  <PUBCHEM_SHAPE_SELFOVERLAP>
822.367

>  <PUBCHEM_SHAPE_VOLUME>
222.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
