62751
  -OEChem-05142406543D

 40 42  0     0  0  0  0  0  0999 V2000
    2.2166    0.6152   -1.4065 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -0.6311   -0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    0.7284   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    1.4462   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    1.4714    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821    1.6250   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    1.6645    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -1.3655   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -1.3332    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591    2.3559   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    0.6696    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -2.7738   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   -2.7405    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -3.5478    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    0.6528    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    0.5942    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    0.5687   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    1.0167   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230    2.4565   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    2.4781    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    1.0523    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    0.6510   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    2.1978   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687    2.2657    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    0.6967    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -1.5387   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -0.9094   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.8532    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -1.4506    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    3.3882   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535    2.4116   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -3.3190   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -2.7092   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -2.6739    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -3.2609    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -4.5111    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -3.7632    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.6795    2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319    0.5716    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.5246   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  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 18  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 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  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 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62751

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
12
4
7
10
11
3
8
1
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.08
11 -0.14
15 -0.15
16 -0.15
17 -0.11
2 -0.81
3 0.45
38 0.15
39 0.15
40 0.15
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
5 1 11 15 16 17 rings
6 2 8 9 12 13 14 rings
6 3 4 5 6 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000F51F00000002

> <PUBCHEM_MMFF94_ENERGY>
34.7212

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18048589326897041228
11322862 65 18341066150168015854
12138202 97 18343301474698124180
12326174 3 17761492482830143001
12423570 1 15084576441051564212
12592029 89 17973431118642960393
12788726 201 18265886050381152926
13681431 1 17184747437956504351
14181834 199 17545858457266896933
14617773 55 17751644483851018372
14817 1 12644009838241792486
15309172 13 18263083232028251196
15852999 172 18340767044550800932
15906896 17 18334576879653588163
16752209 62 18335972168599449227
16945 1 18337398260929152185
20361792 2 17690283033370234590
20600515 1 17105619919838490728
20645476 183 18335424547658581660
20711985 344 18265605679348161402
21524375 3 18338792295565377096
21731516 1 17833276693916019350
22112679 90 17544791226344162025
23419403 2 17476974148165507363
23557571 272 18053937626855138156
23559900 14 18273497854671442188
23728640 28 18337941342781081266
2748010 2 18194710105702144431
298252 57 16448076549990846702
305870 269 18053377695662410700
3071541 236 18340757213238784728
3250762 1 17839160150244794137
4340502 62 18267313024060698033
458136 41 18122643659979355601
576247 118 17688872355519440098
5845 1 8054376093177763847
7364860 26 17692808190540260225
81228 2 18265889353142204552
81539 233 18118961391332715253
84936 31 17763726707685132365
9981440 41 17058053793297060320

> <PUBCHEM_SHAPE_MULTIPOLES>
348.72
4.17
3.54
1.62
4
3.66
0.07
-2.96
-0.1
-3.09
0.02
-0.13
0
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.843

> <PUBCHEM_SHAPE_VOLUME>
201.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$