11801
  -OEChem-05062421313D

 29 30  0     0  0  0  0  0  0999 V2000
   -3.3566   -0.9759    1.6936 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634   -0.1296   -0.1575 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776   -1.2200   -1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    0.9456   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.1160    0.0545 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    0.3522   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -0.2650   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381   -0.4501   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    0.5377   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.7537    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -1.6663   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -1.8411   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    1.9287   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -2.4480   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    2.5356    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    0.4404   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    0.3861    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    2.2710    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -2.2225   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -2.4629   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    2.5713   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -3.5313   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095    3.6185    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    1.3035   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259   -0.4047   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935    0.6815   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -0.5447    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    0.8505    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076    1.0673    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11801

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.37
17 0.37
18 0.15
19 0.15
2 1.49
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.65
4 -0.65
5 -0.84
8 0.1
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 cation
6 6 7 8 11 12 14 rings
6 6 7 9 10 13 15 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>
00002E1900000001

> <PUBCHEM_MMFF94_ENERGY>
68.0674

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17749114409106637618
10967382 1 18411416181046317087
11132069 177 18272365390878119706
12236239 1 17676488367894707676
12553582 1 18410578413294388349
12596599 1 17561090232143041783
12633257 1 17972628681946410035
13140716 1 18194964281919294210
13221675 6 18412265029755912134
13538477 17 18041277781358631858
13583140 156 16878492570285760160
14178342 30 18195801869641883712
14614273 12 18115862993177158453
14787075 74 17751375086006086754
14790565 3 18266478631288270700
15309172 13 18342744022028619523
15375358 24 18334290929758616609
15536298 74 18200308810605714374
16945 1 18410856594142069694
18186145 218 17704076196271092458
193761 8 17907013972053028932
19591789 44 18120949552936657430
20028762 73 17913216643970276895
20510252 161 18272649026587910240
20645477 70 18198901414316111175
21501502 16 18123190091266782944
21634736 98 17840290444034815951
2334 1 17762617691273683206
23388829 49 18412260631862524773
23402539 116 18342446054772890942
23419403 2 15163949056042459984
23463225 33 18335134242181494562
23493267 7 17821449062261783137
23558518 356 17903355901104694625
23559900 14 18116433640002241154
2748010 2 18195528095240276094
296302 2 16877949342658586348
34934 24 18340195298594099365
350125 39 18194966232340848342
4072396 5 18262780892094563985
43471831 8 18336541604191052858
5104073 3 18267304236182473459
537710 114 18408044013396952708
53812653 166 18271798030051418360
568465 68 18338531836169426171
7364860 26 17984134860514325982
81228 2 18118410531606944969
8809292 202 18115877299950559099

> <PUBCHEM_SHAPE_MULTIPOLES>
338.85
6.62
2.38
1.05
0.45
0.13
0.29
0.02
0.48
-0.19
-0.08
-0.04
-0.17
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.608

> <PUBCHEM_SHAPE_VOLUME>
195.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$