57399161
  -OEChem-04252402463D

 33 35  0     0  0  0  0  0  0999 V2000
   -3.4903    4.2810   -0.1621 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    1.0140   -0.0199 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    0.5212   -1.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    2.4339    0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -1.9758    0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -3.3155    0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -2.5050    0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -3.6334    0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    0.1330   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -1.2745    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -1.1379   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    0.7002    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605   -1.8416   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -0.0035    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -1.4911    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -0.0925   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    0.5351    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    0.4647    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    0.7030   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    1.8170    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    2.0554   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    2.6124   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.5999   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    1.6761    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -2.8266   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    0.4483    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043    1.0601    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    0.8204    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157   -0.5436    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -0.1412    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    0.2865   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905    2.2378    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    2.6624   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  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
  2 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  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
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  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
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57399161

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.02
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.13
16 0.05
17 0.11
18 -0.15
19 -0.15
2 1.2
20 -0.15
21 -0.15
22 0.18
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.65
5 0.59
6 -0.42
7 -0.34
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
3 5 7 15 cation
5 5 6 7 8 15 rings
6 16 18 19 20 21 22 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
036BD77900000004

> <PUBCHEM_MMFF94_ENERGY>
58.8329

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18269851847442236921
10319926 262 18270097125151541008
10411042 1 17834396004979624167
10493431 412 18339931424409549297
10646746 165 18341049705328823036
10670039 82 18119543274024555204
11595378 159 17968369152003166410
12107183 9 18118387472570715386
12173636 292 18410293571443243077
12390115 104 18270134404650595905
12403259 226 17912643798268637330
12403260 363 18193256521719341999
12730499 353 17977392629770060457
12788726 201 18261664995415032483
13140716 1 18047194334615439379
13583140 156 17095512977149169248
138480 1 16969421812688654613
13878862 14 16963500960149765517
13944108 23 16968023233777766244
13965767 371 17824821131354337692
14123255 52 18266458707161266169
14251751 93 18409441522946024048
14251764 75 18125731080088527041
14466204 15 17472413249495147890
14508225 48 17982159330145191047
14713325 29 18338524156704869698
15021287 119 17095515194180371492
15961568 22 17690277531775987428
17134986 127 18122060893173177671
1741750 31 18411978035915050698
17834072 32 18338234843170425949
17974551 9 14567293534869880129
18186145 218 18272657801189764652
18785283 64 17687187491742060129
20510252 161 18341051899719774259
20645477 56 18411990156149177770
21033650 10 18189640357288374852
21279426 13 18200040534775732694
21864079 5 18267018345668496025
22182937 141 18341899597040419825
22907989 373 18265320897114680245
23227448 37 18411984684403398053
23402539 116 18196363947579995143
23557571 272 18271259312456488022
23559900 14 18201162053847737494
238 59 17396106086266245613
23845131 108 18118689812561755609
27216 239 18261397724042680609
3117164 225 18264752295781018978
350125 39 18411706491108482739
474 4 17979629040357195325
6287921 2 18263095460116739132
633830 44 17912360927480569525
6442390 28 18266470823743835347
7808743 9 18408890641856550772
81228 2 18263363753986394019
9981440 41 18264482885040453537

> <PUBCHEM_SHAPE_MULTIPOLES>
426.81
9.1
4.22
1.03
9.19
0.83
-0.05
-8.02
-0.79
-4.67
0.22
0.27
-0.33
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
911.21

> <PUBCHEM_SHAPE_VOLUME>
238.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$