65750
  -OEChem-04262418343D

 46 48  0     0  0  0  0  0  0999 V2000
   -5.0454   -2.2629   -0.8542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    2.1742    1.3892 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027    0.0248   -0.7153 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -1.6163    0.4723 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -2.3187   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -1.1765   -1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -1.9991    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -0.0372   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.1754   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -2.6988   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -1.2606    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    0.8969    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    2.2298    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -1.0063   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    1.3369   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346   -2.2974   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -0.1414    2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464    0.8352    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770    3.3721    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -1.0599   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    2.4764   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -0.1403    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    3.4935   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -3.2218   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -2.6078    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -1.4765   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -1.0602   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -2.8750    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -1.2034    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.6197    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -2.9376   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -2.1242    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -0.8809    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -1.7373   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    0.6247   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -1.3172   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -2.2842    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -3.0247   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    0.6951    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -0.4740    3.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    0.2508    3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155    1.5493    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    4.1817    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    2.5703   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399   -0.1661    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    4.3811   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 14 34  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65750

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
18
25
33
9
32
5
29
27
8
22
17
31
26
21
34
10
2
4
30
23
24
11
35
19
6
16
20
1
28
14
13
7
12
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.27
11 0.27
12 0.1
13 0.1
14 -0.15
15 -0.15
18 -0.15
19 -0.15
2 -0.2
20 0.18
21 -0.15
22 -0.15
23 -0.15
3 -0.57
34 0.15
35 0.15
4 -0.81
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
6 0.37
7 0.27
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 cation
1 4 cation
6 2 3 8 9 12 13 rings
6 8 12 14 18 20 22 rings
6 9 13 15 19 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
000100D600000003

> <PUBCHEM_MMFF94_ENERGY>
69.1239

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18336550516032173938
11578080 2 17748821891394762533
12156800 1 16054383149471434024
12553582 1 18189335675717536715
12644460 14 18266201542063207889
12788726 201 17463972354516203248
13004483 165 17685207279763873603
13009979 54 18059306378539442755
13083527 12 18336531803175474853
133893 2 17894923952652942773
14178342 30 17916314853177784251
14251757 17 11819852721335492049
14787075 74 18113631066514872062
14955137 171 18194142753581577955
15475509 35 17241917366204391937
1813 80 18261665987562578794
18222031 100 18337664231053409951
20600515 1 17985556545764400181
21033648 29 17697868177706716201
21421861 104 18268172923499229529
21524375 3 18053394480679336701
22112679 90 18124617308925753989
23419403 2 17678150794203700117
23559900 14 18413101771549032475
25147074 1 18130516305774955643
35225 105 16889799016000538224
394222 165 18265624370945743457
621550 5 17844248424413506682
6287921 2 18272930497322089114
7471813 234 18272922839316279359
81228 2 17614839613311790229
90316 7 17975975362705938297

> <PUBCHEM_SHAPE_MULTIPOLES>
469.09
7.64
4.11
1.67
5.98
1.76
-0.55
-5.84
-0.23
-3.52
0.67
-1.08
0.21
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.24

> <PUBCHEM_SHAPE_VOLUME>
270.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$