65650
  -OEChem-04252411243D

 37 39  0     0  0  0  0  0  0999 V2000
    1.7171   -0.5214    0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    0.9642    0.3240 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -0.4812    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -0.4619    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    0.7595   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701   -0.2526    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578    0.9278   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -0.5409   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -0.5829   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    0.6055   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    0.5832   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -1.8074   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -0.6620    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.8484   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126    1.7696    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006   -0.6842    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    1.7288    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3133    0.5042    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930   -1.3862   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -1.4003    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    0.3308    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    1.6536   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    0.6957   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799   -0.1748    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -1.1186    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734    0.1156   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    1.8604   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    1.7673    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -1.4101   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    0.3560   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    1.5591   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -2.7398   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -2.8169    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309    2.7382   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1235   -1.6299    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260    2.6537    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706    0.4732    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  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 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65650

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 -0.15
12 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.9
28 0.36
3 0.28
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
6 0.27
7 0.27
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
6 11 13 15 16 17 18 rings
6 2 3 4 5 6 7 rings
6 9 10 11 12 13 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>
1

> <PUBCHEM_CONFORMER_ID>
0001007200000001

> <PUBCHEM_MMFF94_ENERGY>
41.2567

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18040437698629893140
10670039 82 18059309656085351084
10912923 1 18040712606343125866
12107183 9 17539116264765848240
12236239 1 17967814963529924742
12390115 104 17988096478360922401
12403814 3 17894909620663476957
12596602 18 17531249473891400113
12616971 3 17676765448697913990
12969540 114 16702295733118870541
13288520 33 8070026671064060395
13897977 58 18408608080157649141
13914758 101 16660634138832371231
14251718 22 8934995984672419842
14251764 75 16838841699046766481
14252887 29 15502371210705824650
14341114 176 18261114054342585994
14341114 328 18113617898028623794
14528608 73 11527941284066437058
14844126 61 18117000081991382915
14848160 23 13190337980797247184
15183329 4 12031793547676523352
15209294 21 18408603651793282679
15880784 105 15502384456005339425
17980427 23 18409732876616898893
1813 80 16443351923141942510
18186145 218 15985381187977158534
18222031 100 13118288066176753150
19050596 39 18113898277809850758
19784866 170 18412831269670307959
200 152 13767924624211765951
20281389 69 18413106160757553000
20432913 95 15647052651005763898
20645477 56 18131632291963732471
20645477 70 15625954114428642294
20871999 31 10231756682503636435
21033648 29 17346870161358176978
21065198 48 18259700112385718658
23402539 116 18413100680716731191
23403322 49 8142082061604475853
23557571 272 17917441968085683367
23559900 14 18200048234934786966
25122255 55 11747205828305779480
26918003 58 15719395035851342229
2916195 48 17775277270497859960
300161 21 18334007302713159844
314173 85 13262398843078440911
3545911 37 18272093786100310798
38570 142 17242762963834896228
474 4 17241900989178028844
5104073 3 18186799223115293096
542803 24 18334295374996968398
573450 72 18335132116046270898
5758199 1 17749390425765737364
960060 61 12319736986307147664
9981440 41 18409736123644076235

> <PUBCHEM_SHAPE_MULTIPOLES>
359.58
13.51
1.65
1
9.06
0.03
-0.08
-4.41
-3.27
-1.61
0.09
1.06
0.02
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.61

> <PUBCHEM_SHAPE_VOLUME>
198.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$