68001930
  -OEChem-04182400483D

 34 36  0     0  0  0  0  0  0999 V2000
    0.0188    2.3093   -0.0924 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213   -2.2769    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -0.7498    0.6802 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269   -0.4204   -0.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -0.1070    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.0033    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    1.2588   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    1.1194    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -0.8550    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026    1.8473   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -0.2632   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    1.2450   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    1.0898   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    0.3381   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -1.0606   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -0.7746   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204    0.5903    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656   -1.6349   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6092   -0.2699    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318   -1.3825   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    0.4032    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -0.7084    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -1.7362    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -1.9149    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    2.9016   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    2.0783   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    1.6189   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -0.9844   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    1.4535    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610   -2.5014   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -0.0736    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5796   -2.0524    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302    0.5599   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.9565   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  3  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68001930

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.2
10 -0.15
11 0.09
12 -0.18
13 -0.15
14 0.03
15 0.54
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.87
30 0.15
31 0.15
32 0.15
33 0.37
34 0.37
4 -0.8
5 0.1
6 0.51
7 0.1
8 -0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
6 1 3 5 6 7 8 rings
6 14 16 17 18 19 20 rings
6 5 7 9 10 11 13 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
040DA08A00000003

> <PUBCHEM_MMFF94_ENERGY>
70.8546

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12391506512198141087
11045515 52 18334011670648362677
11089746 13 11674883311931244038
117890 112 8646772192051510063
12166972 35 17603310353695406052
12236239 1 18201442493146284761
12596602 18 17203326749282980171
12616971 3 18413111679916979253
12633257 1 15051723222660568285
13167823 11 18413106173657999565
13288520 33 18412826885109838413
13533116 47 18341896316292197136
13675066 3 13614244810619771629
13862211 1 18333727992764099858
13955234 65 18198339761427378832
14350574 20 18260268550959041677
14576447 43 18335698326180355322
14767858 380 18187096061553881956
15163728 17 14057543606704119303
15188451 53 15913032284236206829
15196674 1 18409165510930765701
15348495 7 15051441751900054486
15788980 27 18408884031838162989
17349148 13 18187365411157544128
17780758 139 17775003471181465249
17844677 252 18412549807837351601
1813 80 18410304600851012541
19489759 90 12540697024567666519
19784866 140 18114177514892270713
19784866 170 11600004357965702232
19784866 240 18273220785028196573
200 152 18412826875939739752
20028762 73 18343298171710726222
20645477 70 18260831501429336842
21150785 3 16515693264283652182
21267235 1 18410018731790006267
21637258 2 17846769728902753855
21709351 56 18113615673220169309
221357 26 18187641410188232253
221490 88 18262804110635057507
22393880 68 17895743020212190829
22950370 63 18413390955849406781
23402539 116 18410009905711496685
23522609 53 18122940639667451852
23557571 272 15482122574208811696
23559900 14 17822015362590635424
2767999 5 8358258129078305343
2838139 119 11746937598448968719
2871803 45 17968087638445836361
3004659 81 18260826003343768084
314194 84 18340769333715738731
3286 77 18060415824511340776
34797466 226 14851615374991616415
351380 3 18411980256339432567
4214541 1 18412826863677609161
46194498 28 17168424977357358237
465052 167 18343588434485183118
5104073 3 17775007950900829715
559249 180 18272087185210220023
602551 16 16271639104756226357
7495541 125 17775000227932667088
7970288 3 18340762736852324295

> <PUBCHEM_SHAPE_MULTIPOLES>
399.61
14.11
2
0.91
0.39
0.23
0.01
-7.73
0.96
-0.92
0.21
0.77
-0.1
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.902

> <PUBCHEM_SHAPE_VOLUME>
219.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$