59594518
  -OEChem-04252408003D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.2876    2.2942   -0.3381 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -0.6593    0.3333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    0.2388   -0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -0.1338    0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    1.9825   -0.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182   -1.1893    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    1.1602    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -1.5304   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    0.7430   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792   -1.0299   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    0.6459   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    0.6680   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    0.0582   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    0.8377    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -1.3111   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529    0.2479    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -1.9010   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978   -1.1215    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -1.8064   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -1.4399    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    1.1642    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    2.1909    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   -1.4410   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -2.5786   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    1.3950    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    0.9055   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970   -2.0657    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2259   -0.9299   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8209   -0.4035    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    1.9060    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -1.9436   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223    0.8541    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -2.9670   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800   -1.5809    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59594518

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
5
6
2
3
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 0.18
10 0.27
11 0.46
12 0.46
13 0.05
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.81
3 -0.82
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.51
6 0.37
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
3 3 4 11 cation
3 4 5 12 cation
5 1 4 5 11 12 rings
6 13 14 15 16 17 18 rings
6 2 3 6 7 8 9 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>
038D571600000001

> <PUBCHEM_MMFF94_ENERGY>
42.2939

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 12895072929134973458
11806522 49 18408323285271562212
12107183 9 17622734119689386266
12236239 1 18273216408952303307
12516196 113 18272087214309893385
12555020 224 18336818780438438759
12596602 18 17203611497024958802
12633257 1 15841546401046369011
13167823 11 18412824681169376682
13288520 33 18409449176604138693
13533116 47 18271806873383987977
13551218 46 18342741788957147847
13685833 64 18334580161557235163
13690532 89 18409731763961606641
13862211 1 18334855004645647762
14115302 16 17385734620435151494
14251752 14 17240751840575827989
14251764 18 18201443593137687579
14252887 29 18131359579158155630
15196674 1 18410856538170266818
15352361 1 18410012139009912647
15885798 251 18335421253060099244
17492 89 18121218946603381331
17834072 33 18412263964809835492
17834072 8 18186793674349667341
17844677 252 18341619208701283400
17857418 61 18341891913681504903
1813 80 17603869992144561676
19141452 34 18413389834820686175
200 152 18272931630940020137
20261772 1 18060696204413620990
20281475 54 18409735045222058660
20374829 77 18333729091732239531
20645477 70 18260547865609374468
21250096 35 18413670214195510448
21267235 1 18410301306294370315
21673915 165 18412825772339080642
221490 88 18117847809191383659
22485316 2 18411136922441549128
23402539 116 18343578530454187085
23557571 272 18340210687520144812
23559900 14 18339354296853363153
239999 70 18201443563094379534
26918003 58 18201717332087117816
2871803 45 18259983743531002970
3004659 81 18113618976218480262
314194 84 18340769329236285003
335352 9 18409730643513420877
33824 294 18410572864951490210
3421961 26 18339641243286242288
34797466 226 17203336658237008476
351380 3 18335137587607921698
42 15 18341896281293817257
4214541 1 18411982421097973233
4325135 7 18187086183102850652
465052 167 18342463659406325206
5104073 3 18342457006538589184
5283173 99 18115296770390404221
542803 24 12540692617836405183
559249 180 18336261246069077035
59682541 35 18341040905304779282
59755656 215 17967807220516494159
77779 3 18413108346827120304
8863177 126 17606135102478953763
9709674 26 18190183579908730163
9971528 1 18334573581187575532

> <PUBCHEM_SHAPE_MULTIPOLES>
354.36
12.98
2.03
0.66
3.71
0.36
0
-6
-0.91
-0.17
0.21
-0.01
0.03
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.532

> <PUBCHEM_SHAPE_VOLUME>
202.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$