1342
  -OEChem-05102408543D

 32 34  0     0  0  0  0  0  0999 V2000
   -1.4066    0.2404   -0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607   -0.5082    0.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -0.0666    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    0.6473   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -1.0206    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   -0.3312   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898    0.7135    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -0.1620   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    2.0931    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    0.3696    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -1.5532   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925    2.6158    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941    1.7609    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -0.5056   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337   -2.4079   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -1.8852   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071    0.8653    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -0.5328    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    0.6709   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    1.6586   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -2.0109    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -1.1492    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782    0.0498   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -1.3010   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -1.1714   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    2.7771    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575   -2.0032   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    2.1915    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    3.6898    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -0.1192   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -3.4821   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -2.5513   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1342

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.84
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.9
25 0.36
26 0.15
27 0.15
28 0.15
29 0.15
3 0.37
30 0.15
31 0.15
32 0.15
4 0.37
5 0.27
6 0.27
7 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000053E00000001

> <PUBCHEM_MMFF94_ENERGY>
56.7572

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411419557244039524
11471102 20 18410853291280616093
11582403 64 16529687968562636325
116883 192 18195243308738726877
12236239 1 17561367305142082245
12553582 1 18194973945685932866
13140716 1 18196085780022676632
13296908 3 18334857203779393587
13862211 1 18411976945658385454
14251717 144 18412541045882034503
15219456 202 18187925127190488741
15375462 189 17917711353003651459
16945 1 18412265064416473712
19049666 15 18115017520480584757
200 152 18201994426587498599
20201158 50 18333732403289389259
20361792 2 18272366421596463479
204376 136 18051691350142750328
20645477 70 18337662101086760719
20671657 53 18339362959248374566
20871998 22 18128263289778884398
21639500 275 18268704077234608669
21730867 7 18335139838159825881
22112679 90 17132119060811974865
221490 88 18336269045218425362
2255824 54 18270403909516243572
22721475 48 18261962859685705114
22802520 49 18187356610928160973
2334 1 17907295808102359030
23388829 49 18201438051854616960
23526113 38 18115295683836998307
23559900 14 17676481718779035274
23728640 28 16390986289951819755
2748010 2 18196363724536425612
33824 294 18338234993446347507
458136 41 18048335610230985768
474 4 17128158761409946296
54173680 148 17546730353113958242
581208 293 18341326794500398304
6049 1 18040436598891503141
7364860 26 18341048609584791328
77492 1 17489310823453328145
81228 2 17691123738837355368
8272917 22 18341338863727778213
8809292 202 18117278055893623269
9709674 26 18261391200124488363

> <PUBCHEM_SHAPE_MULTIPOLES>
319.31
6.25
2.46
0.96
3.93
0.51
-0.01
-2.37
0.31
-2.28
-0.05
0.95
-0.07
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.185

> <PUBCHEM_SHAPE_VOLUME>
170.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$