951953
  -OEChem-05251307373D

 28 29  0     0  0  0  0  0  0999 V2000
    0.1843   -2.7385    0.1844 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    1.0971   -0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -0.4299   -0.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    0.3002    0.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -1.0883   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    0.9490   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271   -0.2079    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    1.7408   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.1019   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.3311   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -0.1231   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    0.9285    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    0.6822   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    0.3229    2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -2.0759    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -1.2040   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    0.8977   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    1.4662   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -0.6376    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -0.1224    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    1.8525    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    2.7432   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -0.4978   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    1.4960    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    1.0437   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320    1.0477    2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    0.6175    2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -0.6755    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
951953

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.38
10 -0.24
11 -0.15
12 -0.3
13 -0.15
14 0.26
2 -0.56
23 0.15
24 0.15
25 0.15
3 -0.66
4 0.05
5 0.3
6 0.3
7 0.28
8 0.28
9 0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 cation
5 4 10 11 12 13 rings
6 2 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000E869100000002

> <PUBCHEM_MMFF94_ENERGY>
36.7257

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411135831747183725
11031198 65 17274829081591041908
11132069 177 18334296482982674757
11471102 22 14490182830535476268
12932764 1 17917706898943230551
13132413 78 17550098165672012738
13380535 21 18340498755181957783
13380536 127 18113893840860870121
13538477 17 17750791245468828906
13764800 53 18410299099092624065
14648413 74 17901106309083287655
15309172 13 18335425685650744147
15775835 57 18342176656822236211
16945 1 18337390568558523950
17357990 137 18040436598828115196
18186145 218 17988656185154709190
20510252 161 18341057427194711769
20511035 2 17764004892774942735
21501502 16 18266740173774681171
21524375 3 18413106151877643366
21930827 45 18199179766756528258
21947302 44 17059764620061683978
22802520 49 17987812816828886188
230 275 18270950250593585400
23236772 104 17531532095397453417
23402539 116 18341042012694249724
23526113 38 17703242801033540238
23557571 272 17835817656908696556
25 1 17632024091095802166
2748010 2 18117563916548986191
276578 36 18409170986908436730
305870 269 18335415721263528266
430814 3 17603871126089695802
449060 62 18340492145475098645
474 4 16808148088837827212
549884 4 17418089893007390648
57177213 63 18335707096176623583
7364860 26 18124596379497717439
77492 1 17458621271952100214
81228 2 17838044171659741919

> <PUBCHEM_SHAPE_MULTIPOLES>
276.13
5.23
1.93
1.31
1.29
1.21
0.58
-2.12
-0.16
0.68
0
-0.97
-0.18
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.25

> <PUBCHEM_SHAPE_VOLUME>
163.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$