50989031
  -OEChem-06192423243D

 26 26  0     0  0  0  0  0  0999 V2000
   -5.4449    1.6696    0.4510 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    0.9528    0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -0.7188    1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.6602   -0.3869 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -1.2906    0.7249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113    0.1169   -0.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    0.2665   -0.3250 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -0.6759   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -0.3015   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -0.0518   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -1.0680    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.2748    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -0.1062   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563    1.0740    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    0.5183   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -1.7094   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229   -0.4060   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    0.4942   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -1.4797    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629    0.6594   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122   -0.3137   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718    1.9220   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556    0.4641    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    1.4363    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587    1.0531   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553   -0.2600   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50989031

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
55
8
28
32
53
30
17
47
19
24
54
34
16
14
43
9
23
39
10
42
38
48
15
41
35
49
7
6
26
40
25
12
27
52
4
37
3
31
50
21
36
33
29
44
5
22
20
45
51
18
13
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 -0.3
11 0.14
12 0.57
13 0.57
14 0.3
15 0.35
18 0.15
19 0.15
2 -0.57
20 0.37
21 0.37
3 -0.57
4 0.31
5 -0.71
6 -0.49
7 -0.73
8 0.32
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 4 5 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4

> <PUBCHEM_CONFORMER_ID>
030A07E700000001

> <PUBCHEM_MMFF94_ENERGY>
18.8078

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18410295817579425676
11132069 177 17458065950061225599
11401426 45 17676204680429688519
117890 112 18411700980523166460
12119455 92 18342736325589682526
12251169 10 16008748026339036590
12670543 26 14333136238617925645
12714333 28 17346596374378291168
13214271 11 18259984894634953495
13288520 33 8718828691368409259
13690532 89 9583515421476424629
13760787 19 17132110243075402583
13862211 1 11384115219787367284
14251718 22 16988556927327236847
14252887 29 14562806621622269856
14455015 7 11169911671414641717
14911166 2 14045738227207170271
14993402 34 15697997444289498087
15048467 5 17917992763318586193
15501527 24 14333408969389212392
15848700 24 11815892340603065378
17834072 33 17418085534148159927
17834072 8 15697999643323491592
17834076 25 18334575733387787661
187816 3 14549021000377755782
1986462 14 11527952244670034371
200 152 10953449735286437142
20374829 77 10663827364402425964
20432913 95 12179844974737761725
20605781 2 18410855460170580724
20645477 70 17774726342137158878
20871999 31 17346584297468286719
21119208 17 16128658574257644044
21267235 1 12391505413430103997
212847 35 18413103944775805352
21637258 2 8070027731420127893
23402539 116 18411131463369389190
23402655 69 17561082484069492861
23559900 14 18114475465701775662
26918003 58 12901546836725320213
2916195 48 18340200886172647144
42 15 12468357938325673039
465052 167 12324246044537401048
4990 188 11600008751537761525
5104073 3 17822578184143236449

> <PUBCHEM_SHAPE_MULTIPOLES>
278.9
12.24
1.24
1
1.23
0.27
0.02
7.13
0.74
-0.35
0.27
-0.24
-0.1
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.152

> <PUBCHEM_SHAPE_VOLUME>
166.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
