163871
  -OEChem-05102418003D

 46 47  0     1  0  0  0  0  0999 V2000
   -1.1030    0.5892   -1.8146 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -1.7077   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -2.3900   -1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    2.0641    0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    0.2436    0.7514 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    1.6834    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -0.3611   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -1.8770   -0.5129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7739    1.0089   -0.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6592    1.5438   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200   -0.1129    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    2.2607    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095    1.9463   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    2.3101   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.3567   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -2.2843    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    1.9977   -1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   -1.4196   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -0.9329    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -2.2247    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -1.9807    1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    0.0458   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -0.2174   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    0.0536    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -2.3367    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032    0.6590    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276    2.4067   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    0.7855   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    1.8162    2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383    3.3447    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    2.0767    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929    1.7721   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151    1.3453    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971    2.9978    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    1.9900    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    3.4031   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    2.1046   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -1.9708    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107   -3.3751    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278    2.4819   -2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    2.7271   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.7558    1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307   -3.0767    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580   -2.6079    2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    2.7641    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260   -3.3567   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 46  1  0  0  0  0
  4  9  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 17  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163871

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
45
107
6
27
105
88
78
36
59
63
72
82
100
56
84
64
74
57
15
32
89
93
95
66
62
92
33
83
71
23
26
86
10
35
103
61
90
106
1
44
37
41
12
68
47
31
87
11
50
38
19
79
48
73
43
108
77
97
85
96
8
25
42
53
21
75
13
18
29
24
20
55
9
16
69
52
28
60
58
65
39
67
99
91
4
51
22
76
104
98
5
81
101
7
34
14
94
46
102
49
30
80
17
70
54
40
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.33
11 -0.14
15 0.1
16 0.28
17 0.23
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 -0.15
24 0.36
3 -0.68
4 -0.68
42 0.15
43 0.15
44 0.15
45 0.4
46 0.4
5 -0.9
6 0.27
7 0.27
8 0.28
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 cation
1 5 donor
4 6 12 13 14 hydrophobe
6 1 9 10 11 15 17 rings
6 11 15 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0002801F00000003

> <PUBCHEM_MMFF94_ENERGY>
53.8893

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.763

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17983600755476303546
10366900 7 18408886200522263388
1100329 8 16389855992213957310
11221954 11 18409157818649197542
11595378 159 16588027913470838525
11640471 11 16558746845207966324
12633257 1 18114734945739013256
12670545 47 18187088308568187159
12824470 246 13769362863215469249
13134695 92 17986674762544664118
13402501 40 18335698325853574204
13726171 33 17969522552850544868
14178342 30 17603873341924133994
15295992 7 18336830771179773683
15475509 84 15954714353085986833
173720 79 15502644963653110391
18186145 218 18266179426928531687
18219364 16 18270400606659765984
18981168 100 18343295998340437378
19049666 15 18262236612432718854
19930381 70 18129653240091017649
20681677 76 18410857659320755103
21475661 188 18050848819335465185
23175994 123 18054802680328739358
23557571 272 18115595992335291211
23559900 14 17895203133996129623
238 59 17988343940937454868
27216 239 18264764548473147577
3187 122 17752486722684930075
3524813 1 18261395485947682638
474 4 18341040818535143913
49207404 50 18336834181277980161
495365 180 18342163436881211679
6049 1 18336846233030507506
7097593 13 17168683294329175528
7808743 9 17749969807388048214
81228 2 17749679583653119483
84936 182 17177136116448618749
90316 7 16877935066382506221
9862522 239 18124298652965625640

> <PUBCHEM_SHAPE_MULTIPOLES>
413.43
7.87
3.34
1.84
2.96
0.38
-0.06
-4.49
-1.39
0.77
-0.02
-0.1
-0.18
2.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.104

> <PUBCHEM_SHAPE_VOLUME>
244

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$