166553
  -OEChem-04252403323D

 34 36  0     0  0  0  0  0  0999 V2000
   -6.0242    1.1431   -0.1508 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    2.1466    0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -1.1949    0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    0.4878    0.3269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113   -0.0820    0.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -3.1285   -0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -2.5355   -0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413    1.5321    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893   -1.4166    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -1.7657    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    0.9404    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -0.8478    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    2.0925   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142    0.2140    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    3.1671   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -3.5470   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -0.6187   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    1.3341    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -0.3313   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    1.6214    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416    0.7888   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938    1.1193    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    2.3400    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309    1.2820   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    2.5121   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -3.7197    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    2.7691   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    3.5403   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045    4.0125   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272   -4.5931   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -1.4475   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    1.9768    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -0.9771   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647    2.4897    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  2  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166553

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
2
4
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.24
11 0.69
12 0.71
14 0.12
16 0.04
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.18
26 0.27
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.42
5 -0.24
6 0.03
7 -0.57
8 0.3
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 6 donor
3 6 7 16 cation
5 6 7 9 10 16 rings
6 14 17 18 19 20 21 rings
6 4 5 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00028A9900000001

> <PUBCHEM_MMFF94_ENERGY>
54.0211

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.708

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17689716363743539386
10493431 412 18265335186545064260
10967382 1 18340483353154953739
1100329 8 18410288112782851090
12236239 1 17774995731660856107
12293681 160 17988369264086290528
12390115 104 18196108834811308128
12553582 1 17619629086226724175
12730499 353 18408895031534108481
12788726 201 17757541233320125306
13009979 54 17270601248923922083
13140716 1 18409440410634319466
13583140 156 16589402285952276920
13836976 161 18410011005291644414
138480 1 18050568439385121170
14178342 30 17836915716658263264
14767858 380 18125425648184256903
14790565 3 18411426136860474905
15196674 1 18411979182935095175
15342168 16 18261674865107317421
15442244 35 17838898127554080035
16945 1 18194678159835604022
19427546 62 18408042901406520339
19591789 44 18411420617921860434
19784866 34 18410294747889943461
204376 136 18408887377459398505
20612939 158 18410294687739334757
20645477 70 18335417911997256857
20739085 24 18260838059454676844
21267235 1 18271530776059759511
21709351 56 18266170639261771245
22182313 1 18122368988515775734
2255824 54 18339643317628767602
2334 1 18339359794253174826
23366157 5 18189618237347236515
23559900 14 18199177396098169747
25147074 1 18264470953774175018
2748010 2 18338807826589340010
3091708 16 9261370600423397626
335352 9 18410293614994114340
33824 294 18338232665906512395
350125 39 18337952294842177460
394222 165 18187357749199541744
4073 2 18260834800734327803
474 4 18409448072539132785
5104073 3 18411697690968329419
6034566 193 18045802318340309909
6327066 14 18190460648202068268
633830 44 18343023280807188341
7364860 26 18198901422816225051
8272917 22 18340207384642483445
84936 182 18202276996290669192
9709674 26 18267869381075756859
9981440 41 18265047105987631410
9999458 23 18261111838071311854

> <PUBCHEM_SHAPE_MULTIPOLES>
402.38
9.23
3.65
0.78
6.68
2.06
-0.05
-8.08
-1.31
-3.73
-0.27
0.03
-0.22
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
868.265

> <PUBCHEM_SHAPE_VOLUME>
221

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$