71423
  -OEChem-09042104053D

 38 40  0     0  0  0  0  0  0999 V2000
   -6.0438   -2.7143   -1.5288 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    1.9229    1.0454 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -2.0946    1.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691   -0.7820   -0.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -0.0159   -0.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    0.8490   -0.8429 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -1.4567    0.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.5333    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    1.7102   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    1.3462    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023    0.4485    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602    0.0844    1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    1.2613   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755    0.1124    2.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982    2.5792   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169    0.6078    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -1.2297    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -0.6976    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045    0.8883   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    0.5854   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -0.6271   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290   -1.7253    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555   -0.1395   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177   -1.4463   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -0.5165    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.5383   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    0.3831    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972   -0.9759    2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357    0.5706    3.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561    2.0702   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    3.5314   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    2.8276   -2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282   -2.3199    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   -0.9636    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246    1.9007   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881    1.2713   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159   -2.7383    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9440    0.0926   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 20  2  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71423

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.1
11 0.12
12 -0.15
13 -0.15
14 0.14
15 0.14
16 0.1
17 0.69
18 -0.15
19 -0.15
2 -0.2
20 0.39
21 0.63
22 -0.15
23 -0.15
24 0.18
25 0.15
26 0.15
3 -0.57
33 0.37
34 0.15
35 0.15
36 0.06
37 0.15
38 0.15
4 -0.57
5 -0.11
6 -0.51
7 -0.49
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 donor
6 16 18 19 22 23 24 rings
6 5 6 7 17 20 21 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000116FF00000001

> <PUBCHEM_MMFF94_ENERGY>
81.6192

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18059286690689225199
105312 117 14418137318150790859
11135609 201 12540961964632522911
11796584 16 18060138713410735103
12293681 160 16950561069198862129
12596602 18 17632579332105219000
12633257 1 15410332299388677231
12670546 177 17749389247715206892
12788726 201 17604425189540140512
12969540 114 16153709816840715697
13103583 49 16916798426427992083
13140716 1 13541877141296797544
13257819 101 13117994500793277595
13383661 66 17773897426339863503
13631057 29 18202283601913329658
13690498 29 18260821632064087015
13782708 43 16056052225586824622
14211702 104 17274273729783232878
14251764 30 17917990607134357799
14849402 71 11239411827983963978
14931854 50 17531232994703401711
14950920 106 12751232623477651351
15163728 17 12540965254050015073
15183329 4 17821725031222555051
15209294 21 10303812068759478457
15238133 3 8790879709912153626
15250474 111 18265044734949665674
17857418 61 18261672584806288730
18769570 83 11241972585647029750
200 152 18336555936549511360
21033648 29 13254224991991153186
21054139 6 18410857651221398478
21637258 2 17988920089430813589
22393880 68 17458898344977683481
23379529 103 17975420423537223163
23402539 116 17603593997525170468
23559900 14 18272078440156386361
270888 7 11603080774969599911
2838139 119 12396299283288827071
3004659 81 18409160035174205583
3737641 26 15194744319447014796
392239 28 11240001178800134039
4015057 19 17823152240508239532
439807 62 18337106882655416047
46194498 28 16444768257516814999
463206 1 18056469776654623503
465052 167 17131553937298971364
5283173 99 16805608074826608892
5718773 13 17416957504307388847
7495541 125 17989767796148820672
9709674 26 17678193598491187602
999808 66 15482398560628449726

> <PUBCHEM_SHAPE_MULTIPOLES>
472.95
14.16
2.37
1.82
7.06
0.48
-0.86
10.93
6.97
-2.46
0.6
-0.54
-0.36
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1001.647

> <PUBCHEM_SHAPE_VOLUME>
266.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$