45268160
  -OEChem-04162407523D

 31 32  0     0  0  0  0  0  0999 V2000
    1.7889   -1.4377    2.4647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    0.3975   -2.6312 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -2.6863   -0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -1.6880    1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    0.5011    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -0.7440    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    0.5852   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -0.4992   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -0.5672   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    1.5898    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    1.7581   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -0.7931    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.0203   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678    2.7629    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    2.8470    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -0.5674    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.2459   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -1.6770   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -0.0479   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -1.3042   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -1.4315    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.9712   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -0.2211   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    1.5677    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    1.8403   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    3.6093    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    3.7598    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -0.7909    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    0.6502   -2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181    0.1279   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -3.4058   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45268160

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.66
19 -0.15
2 -0.18
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.5
4 -0.57
5 -0.14
6 0.29
7 -0.14
8 -0.14
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
3 3 4 18 anion
6 5 7 10 11 14 15 rings
6 8 12 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
02B2BCC000000001

> <PUBCHEM_MMFF94_ENERGY>
51.2563

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17680951263431920340
11640471 11 18042981869272589468
12173636 292 17909832037746677269
12236239 1 18113620045412031852
12363563 72 18199743807821540567
12553582 1 18340484586196001263
12596599 1 17969220045344521354
12788726 201 18409446956317037179
13009979 54 18115854210164334290
13140716 1 18273210919831670745
13538477 17 18336263423248270080
13583140 156 17487874767221719538
13764800 53 18058455309194774401
14115302 16 18260261924299244901
14787075 74 17975130156545581736
16752209 62 18410282606312920051
16945 1 18200307698124951081
17357779 13 17774987017056350253
1813 80 17987250000177732615
18219364 16 15984810524341380446
18222031 100 17844803879453876599
200 152 17967531310989230559
20645476 183 18191027790138099821
20905425 154 18128255786292196252
21452121 199 18195802097164101029
23402539 116 18413670219028632694
23419403 2 17830976416479540484
23493267 7 18129101121749379688
23557571 272 17917437492566308268
23559900 14 18058169423903621542
23598288 3 18334862675894925819
23598291 2 17823136731090754654
23598294 1 18341331115237576235
238 59 15864640599269110758
2748010 2 18058708317270925329
4340502 62 17024614208723003601
5902787 121 18269833275918979711
6049 1 17418373580171716680
621550 5 17059513927120858258
633830 44 17387439881782152822
6992083 37 17679297468809142164
7615 1 18041274375053888272
77492 1 18113621140691995828
81228 2 18059017172901362401

> <PUBCHEM_SHAPE_MULTIPOLES>
383.01
6.71
2.56
1.9
2.51
0.44
-0.3
-1.94
-0.56
-3.63
0.82
1.29
-0.21
-1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.621

> <PUBCHEM_SHAPE_VOLUME>
216.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$