5331571
  -OEChem-05191306433D

 29 30  0     0  0  0  0  0  0999 V2000
    1.8464   -3.5288    0.5337 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -0.1943    1.1356 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    2.8717    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    1.5156    0.1422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    2.5478    0.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -1.4642    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    0.5980    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    0.8585   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -1.0734   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    0.2865   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -0.6879    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    0.7858   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.7434    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -2.7832    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695   -1.7860    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -0.3123   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    2.2209    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -1.5981   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -1.7274   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.7983   -2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -0.8600    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    1.7789   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766   -3.2163    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774   -2.6995    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -3.4884   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -0.1664   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    2.9886    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -2.4429   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    0.5978   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5331571

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
26
24
15
22
9
20
3
27
29
28
8
16
21
30
17
19
6
25
14
4
18
7
23
10
5
2
12
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 0.54
14 0.18
15 0.11
16 -0.15
17 0.47
18 -0.15
19 0.15
2 -0.08
20 0.15
21 0.15
22 0.15
26 0.15
27 0.06
28 0.15
29 0.37
3 -0.57
4 -0.37
5 -0.51
6 -0.14
7 0.09
8 -0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00515A7300000001

> <PUBCHEM_MMFF94_ENERGY>
50.1844

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340489950114002662
12038231 1 17906172106881986891
12539773 59 17775569715359478443
12553582 1 18339640040531375419
12596599 1 17844834609681011435
12788726 201 17629763370730664881
13122387 1 15383589482945358027
13402501 40 18044663233094865459
13533116 47 18057042626575584123
14251705 54 18337673113182648675
14787075 74 18059008518837894096
14916288 52 18267305339594006859
15375462 189 18342181037657379144
17859628 97 17472418751516929113
19107657 46 18338800009442529414
19930381 70 18265615570953717731
20291156 8 18342176682713398253
20442098 301 18200027331228294484
20645477 70 18128804408476818109
21634736 98 18412543249532456548
221490 88 18411703205558805884
23379529 103 18057056705104477638
23559900 14 18410563003036815016
2871803 45 18409443726074453247
314173 41 18340774753764116796
4921388 177 16732993028704427297
5309563 4 18267026240166851027
9709674 26 18268712705876829446
9795274 37 18188486878484642298

> <PUBCHEM_SHAPE_MULTIPOLES>
364.39
8.1
3.74
1
0.52
1.15
0.16
3.59
1.15
0.12
-0.91
-0.73
0.15
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.376

> <PUBCHEM_SHAPE_VOLUME>
213.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$