176265
  -OEChem-04272401273D

 43 45  0     1  0  0  0  0  0999 V2000
    0.6004    1.8338    1.5301 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.8293   -0.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -0.4335   -0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1776   -1.1214    1.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0090   -0.9785   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -0.9186    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -0.8478   -1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -1.4439   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -0.4014    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -0.2813   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    1.1248   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -2.6214    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -0.8505    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -0.7266   -1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -0.3480   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848    2.0525   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    3.3826   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    3.4084    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -0.6919    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -0.4509   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -2.0370   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -1.4224    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    0.1422    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020    0.2116   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781   -1.3365   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -2.5368   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -1.2075   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979    0.6840    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -0.8076    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -0.6414   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    0.8102   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -3.0482    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -2.7989    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -3.1975    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -0.4819    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -1.9465    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995   -1.8141   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -0.2712   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820   -0.7670   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    0.7427    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    1.8194   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    4.2751   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    4.2766    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  2  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
176265

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.08
10 0.27
11 -0.14
16 -0.15
17 -0.15
18 -0.11
2 -0.81
3 0.45
41 0.15
42 0.15
43 0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
5 1 11 16 17 18 rings
6 2 9 10 13 14 15 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0002B08900000001

> <PUBCHEM_MMFF94_ENERGY>
45.4254

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17250937952440098813
104564 63 18122627154282698497
10863032 1 15140968356762886074
12326174 3 18340484572841016415
12423570 1 14167225508917225142
13132413 78 18339084791560259041
13134695 92 18412254060499323477
13149001 5 18192167098758806174
13538477 17 17829053108759856804
13681431 1 18412549841969931524
14181834 199 18129088090734343957
14617773 55 17755019696643174162
14817 1 12766197758088403540
15490181 8 17616800467645474946
15852999 172 17617359024058433549
15906896 17 17617096910699380097
16945 1 18200308969434939320
17357779 13 17987220145622856797
1813 80 18202015295453963974
19868273 325 18270680848743479159
20361792 2 18341892965737547951
20511035 2 17619620724009275536
20559304 39 17489313052689021907
20600515 1 18408892819383435586
20711985 344 17980485563729769030
21041028 32 18341068349391932857
21330990 113 16915680085230879182
21524375 3 17548415264093598869
21731228 192 17471846378136767729
22112679 90 18055382195564553256
2255824 54 18338514265495368327
23402539 116 18339934710196667870
23419403 2 15660198343450564322
23557571 272 18198340659248947510
23558518 356 17327162257138691811
25 1 17908726246697113005
2748010 2 18195781055871495420
305870 269 17911234245625999457
3250762 1 17687202184577675498
3286 77 18187081797730478267
350125 39 17543356411130761224
4175511 376 18196378245472557636
4175511 71 18343311353012083005
568465 68 17967822655816696643
576247 118 18341612577276663372
5845 1 11462581922795640713
6442390 28 16905829392759095049
68419 9 17610924287018284422
6992083 37 17775006769458015527
7364860 26 18128253587273630749
81228 2 18051422768325124088
9981440 41 14060424537480158374

> <PUBCHEM_SHAPE_MULTIPOLES>
369.3
4.5
3.27
1.69
3.22
3.69
0.08
-3.01
0.51
-1.65
-0.62
-0.09
-0.23
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.247

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$