11732152
  -OEChem-10101914523D

 38 40  0     0  0  0  0  0  0999 V2000
    4.8672   -1.3455   -0.6850 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    0.9549    1.0923 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752    2.7572    0.8262 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    0.8859   -0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   -2.9851    0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947    0.5008   -0.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -1.5402    0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.7120    0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    2.1089    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    2.8388   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483    3.2369   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.4264   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    0.5372    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.7188   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -0.6393    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -0.3226   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -1.8780    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -2.8612   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -1.4636   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -2.7290   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862   -0.6391    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    1.4067    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144    0.6491    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225    1.9604   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    2.3452    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    2.3417   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    3.4977   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    4.1689    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    3.1023   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    1.4517    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -3.8574   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -3.6254   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    1.1227    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9080   -0.1826   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032    0.6449    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9042    2.1068   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214    2.8001   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241    1.9863   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11732152

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
6
15
11
8
3
9
12
7
5
13
10
2
1
14
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 -0.2
11 -0.2
12 0.1
13 -0.05
14 0.09
15 0.03
16 0.08
17 0.47
18 -0.15
19 0.11
2 -0.34
20 -0.15
21 0.71
22 0.96
23 0.28
25 0.1
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.34
30 0.15
31 0.15
32 0.15
4 -0.36
5 -0.57
6 -0.43
7 -0.57
8 -0.37
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 15 anion
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 8 cation
6 12 14 16 18 19 20 rings
6 8 12 13 14 15 17 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>
1

> <PUBCHEM_CONFORMER_ID>
00B304B800000004

> <PUBCHEM_MMFF94_ENERGY>
82.0587

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17764309435811036383
10967382 1 18410860987877932190
11680986 33 18339932630936533410
11961588 58 12822717423718155144
12011746 2 18340495456594372750
12403259 226 18339362934101225414
12403259 415 18410018745054924251
12422481 6 18265876086531806680
12788726 201 18045222643662119928
13140716 1 18410569626329910274
13402501 40 18337389348793060676
14170010 4 18409168793103314453
14178342 30 18123743420694265738
14790565 3 17760092104892375284
15081414 286 18338807727831530877
15196674 1 18411703209600747475
1601671 61 18334860527984204829
16945 1 17762346112218497550
17093844 170 18409727331260263448
20739085 24 18266203710378042569
21421861 104 17968925397765989450
21452121 103 18341604906707633546
22182313 1 18262505992713251333
2334 1 18267590293873866638
23402539 116 18341890753829676463
23419403 2 17412713165368137226
23559900 14 18342175561858659994
238 59 16020831332674143852
2748010 2 18337112267536121926
3014063 31 18266177227979259197
335352 9 18410858720040371718
34934 24 18410288120771340226
350125 39 18410858729453011340
495365 180 17988631987071911699
5047190 48 18191581067403814284
5104073 3 18410298008255632955
59755656 215 18336829667594679334
6443956 14 18411141333236422788
7832392 63 18411139177194352391
81228 2 18043825190253714560

> <PUBCHEM_SHAPE_MULTIPOLES>
456.85
9.58
3.8
0.88
8.69
1.01
0
1.09
0.15
-1.17
0.25
-0.33
0.31
1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.535

> <PUBCHEM_SHAPE_VOLUME>
260.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$