67050467
  -OEChem-04162415253D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.7210   -1.5711    0.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    0.5477    0.9429 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -1.0194   -0.3823 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391   -0.4436   -1.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    0.1601    1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    0.1312    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -0.4113    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445    1.2146   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -0.9795    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    0.3967    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913    1.1874   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266   -1.0069   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    1.4527    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    0.0767   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -0.8080    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    1.2740    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254    0.0300   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -0.2312   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    1.1836    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   -0.4284    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    2.0848   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.8310    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    1.4738    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511    2.0308   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812   -1.8719   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    2.4184    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471    0.0553   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.6938   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    2.0927    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67050467

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
38
22
13
34
24
16
28
1
35
8
14
3
4
36
26
33
40
7
23
21
15
5
6
10
12
25
27
18
17
39
31
9
37
11
29
19
20
30
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.12
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.16
16 -0.15
17 0.38
18 0.48
2 -0.55
21 0.15
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
4 -0.56
5 0.2
6 -0.14
7 0.57
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
6 3 10 13 15 16 17 rings
6 6 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03FF1BE300000002

> <PUBCHEM_MMFF94_ENERGY>
45.2609

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 11818995175670478364
10498660 4 17749940099268449741
106641 1 12396308054292351941
10670039 82 17458621177220564940
11046707 91 14836401450236709761
11089746 13 15719675441597337942
11128504 68 17203607124668856976
12236239 1 16630529539779763264
12403259 415 18334858346267334793
12555020 224 18201723950742919494
12616971 3 16200157624588394945
12670543 26 18260268512810731710
12670546 177 18342734135319631951
13288520 33 15913329087523921681
13668630 136 17561084717373489503
13675066 3 9583524230707485099
13862211 1 18060424573960836326
14251752 14 18040433266197406302
14251764 18 11746938694224304419
14252887 29 9007067880561267920
14350574 20 18201441406487786907
14573314 32 18186801365829148150
14576447 43 17775567516230279406
15048467 5 14056719058460607534
15183329 4 17749389218315210450
15188451 53 12175606392278994973
15716309 27 14333408943556098726
15788980 27 16271928207463154265
167882 2 17677326087442674186
17349148 13 17203616981887897938
17780758 139 12175620681460809983
17834072 8 18408604764384822310
1813 80 14476962324192731537
18186145 218 18411417315276516233
18222031 100 17846779581832017938
19489759 90 17603866715042127907
19784866 170 10737279138946951873
200 152 17418377990781311392
20281389 69 14779545699289618164
20645477 56 17603305947406781841
20645477 70 18060146448810462806
21065199 12 9079126578627148409
21150785 3 17749113330547717446
21315763 191 16558753455568875295
21637258 2 15338826608753903717
221357 26 18413383237835711701
22393880 68 18411129251682998355
22646028 1 16559031597097069769
23198884 109 17312823779298271534
23402539 116 17346606252655463857
23402655 69 18409165480786574545
23559900 14 18200871893734796888
26918003 58 11024109836976014931
270888 7 15864618450713577149
29717793 49 17418099810398217212
300161 21 13840262610841878984
312425 54 10591769817941740725
314173 85 11959734875944591811
3268164 11 17749096821315742103
351380 3 16128372688196507365
3545911 37 18040716970130008603
4028521 119 18040425582474423069
542803 24 16225763025574466409
559249 180 15554449583530003021
59755656 520 18187377514860746539
7471813 234 16917350350815522784
7495541 125 13182731555304087802

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
14.32
1.34
1.22
6.26
0.11
-0.04
-0.47
-7.22
-0.37
-0.01
-0.63
0.1
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.169

> <PUBCHEM_SHAPE_VOLUME>
189.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$