5472
  -OEChem-09042101063D

 31 33  0     1  0  0  0  0  0999 V2000
    2.5841    2.1404    1.4284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228   -0.1043    0.7230 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    0.9523   -0.3883 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3329    1.9263   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -0.4419   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    1.8277   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -0.6567   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084    0.3944    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.1946   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.2762   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -1.9074    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -1.7518    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.6320    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -0.9434   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -0.2457    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -1.8209   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -1.4720    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    1.7619   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    2.9505   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -1.1525   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -0.6823   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    2.3699   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    2.2993    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    2.2405   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    1.0654   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851   -2.8729    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -2.5266    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -1.2270   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    0.0112    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574   -2.7742   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -2.1549    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  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  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5472

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
7
11
17
5
12
6
14
9
10
8
16
19
20
13
4
15
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.14
11 -0.15
12 -0.11
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.08
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.81
30 0.15
31 0.15
4 0.27
5 0.45
6 0.18
7 -0.18
8 -0.14
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 cation
5 2 7 8 11 12 rings
6 10 13 14 15 16 17 rings
6 3 4 5 6 7 8 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>
0000156000000002

> <PUBCHEM_MMFF94_ENERGY>
40.9949

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.357

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18271804687129401208
10618630 7 18259707817324744319
1100329 8 16252230113048966585
11132069 177 18410014329981407735
11543360 7 12252189610129898619
11552529 35 17702663405497459079
11640471 11 13973956602034835148
12251169 10 18131347527163275454
12346177 29 18187918444263451221
12500047 106 18045210549034597501
12507560 40 18343298150193015784
12553582 1 18192440890160207503
12633257 1 18130794446970867219
12670546 177 10881404257372376497
12892183 10 18129667533731265489
13296908 3 18260827107192535317
13533116 47 18343865524390071931
13675066 3 18408042935723794417
14178342 30 18115579336446400576
14223421 5 18412821417126068040
14252887 29 18261959664277529465
14289901 80 17561079237227126459
14866123 147 16471789425505214110
15239191 94 17822013094531339890
15653759 3 18411135805729011648
15885798 251 18187370947776446837
16752209 62 17313653881008194125
17804303 29 18339367357342215724
1813 80 17312827090997495727
18186145 218 9150910359788754407
19049666 15 18055633910865642980
19141452 34 18412830196682909703
19784866 240 15719661087653111120
20281475 54 18261398848880682204
20291156 8 18113059345889630815
20361792 2 16587744222264675340
20442098 301 18411136965180537518
20559304 39 18262808500113109988
20681677 76 18271230694815334725
21065199 12 18342454850391211448
21501925 9 18335419114276830975
22646028 28 17894631460968891371
23402655 69 10665227042731198890
23559900 14 18409169908871639172
31174 14 18201154446679772040
42 15 18410014325269754587
474 4 13830127304030253362
49207404 50 18201431527936353712
4990 188 7925640998389679827
5104073 3 18411420596272860529
5374978 207 18413110588979338537
6049 1 18341612590320002692
7364860 26 18263652925417963804
8988823 20 17916861447832276361
90316 7 18261117361663180429
9709674 26 18342736273896990327

> <PUBCHEM_SHAPE_MULTIPOLES>
350.59
8.65
2.3
1.17
2.03
0.25
-0.08
-3.23
-2.92
-0.06
-0.13
-0.65
0.25
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.194

> <PUBCHEM_SHAPE_VOLUME>
200.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$