1214500
  -OEChem-05092423303D

 29 30  0     0  0  0  0  0  0999 V2000
    5.3089    2.0255   -1.2249 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   -1.8267    0.4922 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -2.9687   -0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -2.0402    1.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484    0.9323   -1.1220 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7150    2.1707    0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    0.0320    1.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220    1.2191   -0.2205 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7719   -0.7758    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.9762    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270    0.0922    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    0.9317    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -0.8042   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788    0.9033   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    0.0353   -1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -1.3545   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427    1.8445    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -0.6153   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    0.4473   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008    0.7274    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    0.1208    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -1.4653   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.0005   -2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.1824   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.6258    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    2.8912    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307    1.7311    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -0.8927   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    1.5395    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
1214500

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.11
10 0.3
11 -0.15
12 -0.14
13 -0.15
14 0.11
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 0.13
2 1.32
20 0.16
21 0.15
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.65
4 -0.65
5 -0.52
6 -0.52
7 -0.62
8 0.91
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
6 7 10 16 18 19 20 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0012882400000001

> <PUBCHEM_MMFF94_ENERGY>
43.5081

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.775

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18343862225480609745
10618630 7 10015593795978496474
11046707 91 10231770967511862150
11640471 11 18114448063599118610
12251169 10 13767924654492905714
12363563 72 11095887055501270326
12403259 415 18129668637611758888
12553582 1 12319462129163007110
12596602 18 16515687779341909472
12633257 1 14057007169235838444
12670546 177 17418088819650649709
12788726 201 17609776757646324218
12892183 10 14201386184272846076
13103583 49 11170181047415570308
13583140 156 14056991780130666174
13675066 3 12107785207588533827
1420 369 8790880796296091485
14251740 57 11891628892116256097
14251764 30 11242517879470140168
14251764 38 17687469374884082692
14252887 29 8214138547551345726
14341114 328 15068635914872131980
15188451 53 11891343088382105937
15210252 30 18409738343794508416
15342168 16 18113337513778460143
15342816 4 10807940379462226448
15885798 251 8934999282970043247
17834072 32 18262243334347077356
1798214 55 18335422365408941836
18186145 218 17917439756209193618
18222031 100 9151172060519737297
193927 3 9871466556103199381
19784866 240 11815900054654297517
19784866 34 18260550008998430841
200 152 14836140878776235758
20361792 2 11887957644234000794
20388580 30 11815891279930766322
20671657 53 12247677175438691835
21713013 43 16271644615014819631
22393880 68 17489591212056397724
23402655 69 17988932162673657236
23557571 272 18198070376529989270
23559900 14 17775003441001104374
270888 7 18259988197101268708
2838139 119 18201995556095832268
3472631 163 18336266824804561109
4028521 119 18202567301740959412
4259306 186 13183028423026946884
463206 1 12031788045887390509
465052 167 11311765224782180829
474 4 18259985967833204897
57724786 102 17749109998154359876
633830 44 18333169453373105614
7097593 13 13046236003724282682
76465 3 11023837149787196172
7808743 9 18189059853350369356
960060 61 14692565520475763761
9981440 41 18126553747088247570

> <PUBCHEM_SHAPE_MULTIPOLES>
387.94
10.52
2.37
1.56
2.72
0.59
0.19
-9.75
-3.13
0.34
0.27
-1.16
-0.05
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.546

> <PUBCHEM_SHAPE_VOLUME>
225.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$