57345726
  -OEChem-05082416043D

 40 42  0     0  0  0  0  0  0999 V2000
   -4.4260    0.0499    0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    0.2378   -0.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752   -0.0528   -0.2736 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -0.5099    0.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    1.1174   -1.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1627    0.9120   -1.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7055   -0.4263   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5415    1.0695   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990   -0.8800   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1731    1.1800    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -0.1180    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    0.8267    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -1.2325   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -0.4577    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    0.6569    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -1.4023   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -0.6394    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    0.2533   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5554   -0.5683    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810   -0.0163    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0097   -0.9005    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4482   -0.6732   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5280    1.5797   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3399    1.5071    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -1.9218   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -0.7904   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643    1.0828    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249    2.1487    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    1.7041    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844   -1.9872   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    1.3984    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -2.2732   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -0.4366    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -1.6831    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    0.8721   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918   -0.3080   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775   -1.6602    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499    1.0764    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9605   -0.4151    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647   -0.2878    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  7  8  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 10  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57345726

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.84
10 0.37
11 0.1
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 0.51
18 0.6
19 0.26
2 -0.85
29 0.15
3 0.58
30 0.15
31 0.15
32 0.15
35 0.4
4 -0.71
5 -0.23
6 -0.42
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 donor
4 2 4 5 18 cation
5 1 7 8 9 10 rings
5 3 4 5 6 18 rings
6 11 12 13 14 15 16 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>
036B06BE00000001

> <PUBCHEM_MMFF94_ENERGY>
44.5543

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 15913607276776836741
11045977 3 13768217124717730829
11089746 13 18260829310458114460
11315181 36 16272207501387665587
12091667 2 18413389839553457875
12236239 1 18334858328950133298
12516196 113 15339120147618450786
12596602 18 9223235139220171125
13167372 99 17968096391304615756
13288520 33 17418092131682097831
13533116 47 18129943378280839342
13685833 64 14836406943278361255
13914758 101 17822569408828899552
13968360 50 18408881802698181351
14123256 10 18201999924425173391
1420 363 15626227917918612813
14251752 14 18408602548134458677
14251764 18 18040716974620245636
14251764 46 18333448742559245323
14341114 176 14273460288355055126
14933364 13 12757152372490365342
15048467 5 18186802466147871453
15183329 4 18410862048771680356
15716309 27 11815901145581252453
19489759 90 17989210334582984561
200 152 13398636034820877947
20281389 69 17894348890833835124
21150785 3 15769768061945976213
21267235 1 17989203798893175119
22224240 67 13182731542614033438
23035841 295 18060421326870497951
23198884 109 18186522116273166129
23402539 116 18202561782945283237
23536379 177 18259985968054822507
23559900 14 17131822209751955819
2838139 119 17894629249641301477
28498 318 16443338742309031146
29717793 49 18412551998760672750
300161 21 18202843249448363406
3004659 81 18410860958419634356
3009799 131 17275101734504278240
3014965 18 16370714903924720258
328311 84 15574715776867132816
347723 3 18411136935289495457
34797466 226 16128659674064937456
351380 3 10087641472683808452
4325135 7 18409729552311886383
5104073 3 17604714507680431040
54446538 1 18040435481741265301
59755656 520 16950280732662616571

> <PUBCHEM_SHAPE_MULTIPOLES>
381.7
19.53
1.19
1.03
10.65
0.07
0.1
-1.95
0.57
-1.29
-0.01
1.49
-0.2
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
802.268

> <PUBCHEM_SHAPE_VOLUME>
216.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$