11729961
  -OEChem-05072422353D

 42 42  0     1  0  0  0  0  0999 V2000
   -0.4020   -0.6462    2.4411 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -3.7493   -0.2899 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    0.0499   -0.4267 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575   -0.1465    0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    1.5553   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -0.1968   -1.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    1.6643    0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -0.9881    0.5180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3715   -1.4218    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    2.6453   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -0.9099    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    0.3335    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -1.2954    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051   -1.9809   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    3.9483   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391    2.5463   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -2.0372   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    0.4507    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -1.9200   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956   -0.6759   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    2.7744    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -1.9977    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -2.0970    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    2.5956   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    1.1813    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -2.2657    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973   -0.8754    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767   -0.6102    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -1.2366   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -2.2983   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533   -2.8636   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    4.0170    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092    3.9964   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    4.8165   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    2.3156    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    1.7852   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    3.4899   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -2.7866   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -0.5906   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    3.6573    0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    2.9672   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    2.6562    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11729961

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
22
15
12
30
34
27
20
35
8
17
18
31
25
28
23
26
33
16
24
21
11
9
32
6
4
5
29
19
10
7
13
14
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 0.28
11 -0.14
12 -0.15
17 0.11
18 0.08
19 -0.15
2 -0.11
20 -0.15
21 0.28
25 0.15
3 1.24
38 0.15
39 0.15
4 -0.55
5 -0.55
6 -0.7
7 -0.36
8 0.37
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 6 acceptor
1 7 acceptor
3 10 15 16 hydrophobe
3 9 13 14 hydrophobe
6 11 12 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00B2FC2900000002

> <PUBCHEM_MMFF94_ENERGY>
53.8184

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187662309667951610
10608611 8 18337953394221527180
10616163 171 18339080367691170791
12293681 4 17762058735929926234
12403259 226 18410855443512782138
12403260 363 18335691755012475706
12553582 1 18410284852802517835
13140716 1 18339070476850980080
14178342 30 18120637055696199682
14223421 5 18410293566736747389
14251757 5 17331134793066896942
14787075 74 17752205247539407515
14790565 3 17977677724866631509
15375462 6 18411419501029851622
16945 1 18122339082236091272
19930381 70 18266737076691947024
20775438 99 17620419811423108189
21524375 3 17538289431969174865
221490 88 18339084787613243406
23227448 37 18338232640020917453
23402539 116 18113615673030160850
23419403 2 17535166054774370421
23557571 272 18334864891607485759
23558518 356 18114750334570060592
23559900 14 18266451014621261170
3286 77 18260546689284577942
350125 39 18411142433238011280
59554788 170 18341058479403975950
6287921 2 18409176531974934388
7832392 63 18051687742422410452
81228 2 17895772707084052465
9709674 26 18124594184943229823

> <PUBCHEM_SHAPE_MULTIPOLES>
424.43
7.27
4.34
1.31
0.73
2.22
-0.59
-1.14
0.24
0.21
0.61
0.69
-0.43
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.447

> <PUBCHEM_SHAPE_VOLUME>
267.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$