54924632
  -OEChem-04252414533D

 32 34  0     0  0  0  0  0  0999 V2000
    6.6334    1.4704   -0.7218 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -1.6281    0.5887 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -0.2035   -0.1790 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    0.9401    0.4238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    0.1172    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -0.0508    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817   -0.0778   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    0.4358    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630   -0.9576    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    0.3782    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -0.4075   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6600    0.1749   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    1.1936   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -1.6171   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    0.5045    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991   -0.2812   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    0.5435   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -0.8438   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1452    0.3093   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.5128    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    1.1616    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -0.5486   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172    0.6449    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -0.7638   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447    2.2778   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501   -2.6999    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    0.8621    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554   -0.5396   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525   -1.3492   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4311    1.3100   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6077   -0.4309   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5587    0.1462    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54924632

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
7
21
12
17
8
24
3
10
20
25
15
11
23
18
6
2
22
4
9
16
5
14
13
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 0.14
2 -0.08
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.87
4 -0.57
5 0.55
6 0.2
7 0.1
8 0.23
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 cation
1 3 donor
1 4 acceptor
5 2 4 6 8 9 rings
6 7 10 11 12 15 16 rings
6 8 9 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0346155800000001

> <PUBCHEM_MMFF94_ENERGY>
49.6341

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16298389101990342020
10299344 5 18131914858263043527
10595046 47 18343584027410724777
106641 1 8214139626205348252
11287383 113 17821451274143631603
11315181 36 15769777983378471979
11646440 116 16588030095372637589
11796584 16 15841830066456550734
12107183 9 17267237808473503611
12236239 1 18059859441367190401
12730499 353 17821731611117883738
12916748 109 16515683325470736508
13073987 5 15647324192293019309
13288520 33 16415478264522813673
13533116 47 18131071490005921842
14123256 10 18342458153769752972
14251752 14 18060415773314332001
14251764 18 17775005687664034673
14528608 73 18273213123191629904
14933364 13 18333450933150990813
15183329 4 17632861918929780813
15475509 35 14189019900588100982
15788980 27 13326568557931242249
17834072 33 17989203750345346233
17844677 252 18114182995376379789
18222031 100 15769777961792761856
18681886 176 16845286181261233056
19489759 90 14548739495916483707
200 152 18273496758215059481
20281389 69 15574709196808605580
20612939 158 18409732846383055586
20645477 70 18336265639789414210
21033648 29 17676754436196344293
21150785 3 18131070462933419901
21267235 1 16988842817978785191
21641784 216 18115323180571815964
220451 1 17703792513660215967
221357 26 18408318865354998164
22224240 67 16443345399043934443
2297311 6 15913331295284870169
23035841 295 16845575300931720223
23081809 10 18202567245853591955
23402539 116 17560799913865656753
23402655 69 18413108390156796254
23522609 53 17845117145256526576
23536379 177 18060701671569021027
23557571 272 16081651063293694591
23559900 14 15912749692172528923
2916195 48 16732983158595488684
29717793 49 17917998256866315366
300161 21 18201995538498686138
3004659 81 17060620018533212144
335352 9 18408892833228518086
34797466 226 16298398932600997902
351380 3 17703785912358688135
3545911 37 17240484697604420571
4073 2 18040441022212284123
4325135 7 18343865515768443516
4340502 62 16008744715393856258
465052 167 10952055554943577460
542803 24 18272651238347854571
6025842 7 18410013213643806478

> <PUBCHEM_SHAPE_MULTIPOLES>
386.77
18.03
1.32
1.05
7.85
0.23
-0.1
-4.41
-4.03
-2.38
-0.01
1.07
0
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.508

> <PUBCHEM_SHAPE_VOLUME>
219.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$