307553
  -OEChem-05191320573D

 27 28  0     0  0  0  0  0  0999 V2000
   -5.3643    1.3588   -0.4343 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3654    1.5105    0.4718 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043   -1.4481   -0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.3764    0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    0.5328    0.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -0.8637   -0.3831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -0.0866    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    0.7915   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -1.4499    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308    0.3064   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    2.2535   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -1.9349    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -1.0568    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -0.3014   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164    0.2424    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    0.4926    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -0.7236   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352   -2.1612    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    1.3757    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528    2.8174   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    2.7091    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    2.4125   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -2.9952    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917   -1.4509   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.4646    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    0.8208    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863   -1.5498   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
307553

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.18
11 0.14
12 -0.15
13 -0.15
14 0.69
15 0.44
16 -0.11
17 0.08
18 0.15
19 0.37
2 -0.08
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
3 -0.57
4 -0.55
5 -0.49
6 -0.57
7 0.12
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0004B16100000001

> <PUBCHEM_MMFF94_ENERGY>
45.299

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.421

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334011700918069333
10680689 15 18333739021717720643
11315181 36 18131355219660757872
12107183 9 17685203977018282992
12236239 1 17385442120087312616
12390115 104 18126013672199540745
12403259 415 18272929461791898288
12596602 18 16588310526872813520
13081056 2 18341894108457285328
13167823 11 18334855013604925482
13214271 11 18412261761871343023
13533116 47 17749662983261415426
14123238 8 12463572880949011698
14341114 176 18410017632516021640
14573314 32 18410859845791022214
15196674 1 18411701014639980360
15242439 84 18342458136325970752
15501527 16 18410014317159874457
15961568 22 17969503887196911668
17834072 33 18261396697682445492
17844677 252 18411707607831913976
19489759 90 18186517717683336194
200 152 17275101730536358251
20645477 56 18334577906641356365
20645477 70 17560807572472906046
21267235 1 18335146435973657499
2297311 6 18411147947485480509
23402539 116 18335697256564622359
23557571 272 18411987953005255653
23559900 14 18413102879397296576
300161 21 18187076248073270362
3004659 81 18334297518813864274
351380 180 18411417323803179240
3545911 37 18408042888030884613
4073 2 18041284361338408522
4214541 1 18410575076337083360
42788 4 18410855468723371136
5104073 3 18411138043296178042
542803 24 16950284013974827982
573450 72 18114451306220039754
59755656 215 18338520733758379334
59755656 520 16805323288915475347
633830 44 17749389312577670082
77779 3 18410857676790196506
9709674 26 18411989048169577774

> <PUBCHEM_SHAPE_MULTIPOLES>
334.76
13.15
1.88
0.69
9.72
0.19
0.01
2.16
-0.97
-1.6
0.01
0.06
0.01
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.078

> <PUBCHEM_SHAPE_VOLUME>
194.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$