63020661
  -OEChem-04242420253D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.1323    1.4040    0.1063 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -1.7863    0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -1.5035   -1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -1.0791    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502    0.4581    0.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4025    0.6711    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    0.9533    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778    1.2622   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -1.0292   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    0.2434    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260    0.8175   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -1.0163    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    0.1373   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160    0.4677   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    0.1244    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    1.7305    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501    0.4051    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    2.0090    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    2.3335   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520    0.9416   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    1.1250   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    1.4620   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062    1.1184    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.2145   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.9333    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -2.7379    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383    1.1368    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5652    0.9485   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194   -0.4401   -0.7433 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  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  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  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  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
 10 12  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  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>
63020661

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 -0.14
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
6 0.18
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
3 2 3 9 anion
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>
03C19E7500000001

> <PUBCHEM_MMFF94_ENERGY>
21.9759

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113901593656634496
13380535 76 18411136952379914706
14993402 34 18187938338900398564
15375358 24 18409726274872128601
15775835 57 17917990607218376807
15852999 172 18411419535400314962
16945 1 18261688050556422672
18186145 218 18262524684974847383
19422 9 12463307915578842448
200 152 17275102834242895457
20201158 50 18272370884225713393
20279233 1 18342741836190627819
20523700 14 18342175596160376047
20645476 183 17894624885996635483
20645477 70 18271524200343640255
20671657 53 17914910737884304046
21501502 16 18199752440241601321
21730867 7 18273216404340909232
23402539 116 18187635946773423845
23402655 69 18271518711596955941
23419403 2 17333885856868605458
23552423 10 18261116270461457715
23557571 272 18337678623894552483
23559900 14 18412825798583339488
296302 2 17603866727890171356
3060560 45 17775564260486904748
57005193 9 18336255803933971851
58051976 378 18412543219130373948
7364860 26 18342459184345827522
8030462 33 18130798840759470329
81539 233 18409730686072528086

> <PUBCHEM_SHAPE_MULTIPOLES>
275.24
6.85
1.59
1.08
3.14
0.39
-0.18
-1.28
-0.95
-0.47
-0.1
-0.35
0.01
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.674

> <PUBCHEM_SHAPE_VOLUME>
168

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$