63020138
  -OEChem-04232407263D

 29 29  0     1  0  0  0  0  0999 V2000
    2.0677   -0.6399   -0.9551 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -1.7277    1.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -1.8974   -0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    0.9653    0.7782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713    0.3198    0.2083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7594    0.9776   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310    0.8080   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050    0.6506   -1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    0.6412    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    0.6367   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -1.2035    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    1.3823    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573   -0.0928    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -0.8202    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    0.6075    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    2.0656    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    1.8812   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    0.3142   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177   -0.4187   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    1.1883   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    0.9495   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -0.4102    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414    1.2464    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    0.8534    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    2.2477    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -2.7064    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152   -1.8612    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -0.8079   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644   -0.3545    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63020138

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
71
62
53
10
66
67
58
18
50
65
77
80
40
24
63
35
70
64
73
45
57
47
75
8
74
43
52
5
25
44
72
30
2
33
48
26
21
17
69
68
82
12
34
59
76
55
22
42
31
54
46
14
79
37
39
32
27
28
23
49
6
16
11
56
13
60
19
4
29
41
61
51
81
9
36
15
20
7
3
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 -0.14
11 0.66
12 0.08
13 0.2
14 0.18
2 -0.65
25 0.15
26 0.5
3 -0.57
4 -0.57
5 0.06
7 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 11 anion
3 6 8 9 hydrophobe
5 1 4 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
03C19C6A00000001

> <PUBCHEM_MMFF94_ENERGY>
16.8622

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 16226052158451641636
12251169 10 18342739619966579408
12346177 29 18334286604473614839
124424 183 18413105044181827532
12500047 106 18113892749949538070
12932764 1 15357969109971466876
13296908 3 18337393845950652738
13380535 76 18130785646440654190
13581323 91 18187367640192822861
14115302 16 18114754758739478740
14577589 140 18408604768426770430
15375358 24 18273210881366323052
15775835 57 18259983747583182338
16945 1 18186806854945207885
18186145 218 18130790010417590013
18511873 20 18412827975609623016
19422 9 14996291305275828149
200 152 16773788208202564781
20201158 50 18272369741901660222
20279233 1 18131071532828591710
20361792 2 16226324923297810694
20528008 55 18343013398119276684
20645464 45 18341618109373713213
20645476 183 16805325474483940835
20645477 70 18202843241127285726
21339142 149 17418371407218906207
21501502 16 18269274741023211716
22169311 14 18343303678021504848
23402539 116 17917423199316138613
23559900 14 18334012784009216834
23598291 2 16443641193289032006
25610 137 8790880800326937933
465052 167 16807039673921583921
53748568 43 16298382470122753416
57426455 114 18342731905988895224
6333449 129 18342173397189991487
69090 78 18272365382573164871
74978 22 17749669696189621572
81228 2 17972600167500236587
8809292 202 18408606959318910394

> <PUBCHEM_SHAPE_MULTIPOLES>
275.24
7.37
1.56
1.18
3.39
0.53
0.02
-0.32
-0.66
-0.29
-0.19
-0.79
0.09
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.897

> <PUBCHEM_SHAPE_VOLUME>
168.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$