65061345
  -OEChem-04192423323D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.1096    1.3134   -0.3682 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365    1.9838   -0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797    0.7327    1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.6552   -0.4459 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8360   -0.8238    0.8797 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -0.4978   -0.1751 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6459   -0.5115    0.7876 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1556   -1.9533   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    0.9850    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -1.0733   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915   -0.1247    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335   -1.8018    1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -2.1111   -1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    1.2120    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    1.0015   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -0.1906    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    1.7571   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3167   -0.6399    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741    1.2901   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930    0.1074    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -1.0599    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    0.2918    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -1.9980   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299   -2.8241   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    1.4322    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    1.5668   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -0.6471   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094   -2.1676   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999   -0.8341   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585   -2.1346    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   -1.6126    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -2.6502    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -2.4612   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -1.2347   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -2.9147   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142    2.6815   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990   -1.5626    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0215    1.8600   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4085   -0.2403    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    2.1108   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 40  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65061345

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
96
71
68
16
70
9
73
32
92
48
101
31
103
1
87
39
105
36
41
54
91
12
55
89
102
77
67
72
75
82
10
46
18
106
47
66
76
69
74
45
100
107
86
108
111
83
4
51
112
60
2
95
109
42
30
13
53
25
29
98
15
62
113
65
5
57
44
35
97
56
3
43
11
38
63
23
49
17
27
110
104
79
19
22
8
33
81
37
7
61
21
20
14
78
88
84
52
99
50
34
90
93
85
24
40
80
94
64
26
28
58
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
11 0.2
14 0.66
15 0.04
16 0.23
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.81
40 0.5
5 -0.57
6 0.27
7 0.45
8 0.27
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 14 anion
5 1 5 11 15 16 rings
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03E0C1E100000006

> <PUBCHEM_MMFF94_ENERGY>
51.0349

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.65

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 15554448513518877840
12236239 1 15791731918585196145
12403259 415 18337966613824870375
12596602 18 16009031730340957728
12633257 1 16153713136750059276
12788726 201 15940384924636125778
128620 24 18334858294948902667
12969540 114 18130780170415257005
13533116 47 16343706487953432542
13760787 5 16845296003529730951
13914758 101 13551456065687251903
14787075 74 18263926699254178513
15375358 24 18335704918939284915
15885798 251 10809341139769258814
15961568 22 18113907078198672708
17349148 13 15213311802596826755
17980427 23 17894916269288597901
1813 80 12463566258014807858
18186145 218 18269851855910546562
204376 136 18202846564783282062
20645477 56 18341613758418887512
20645477 70 17917438575188249886
21150785 3 18343007901626735613
21452121 103 18335415721342500362
22950370 63 12175627286556021768
23227448 37 18338799042964027351
23402539 116 18187640349252065171
23557571 272 18115325388215861455
23559900 14 17896333423512568310
2838139 119 18411972585860489204
2916195 48 18334855051821813720
34797466 226 18202007629243321621
34934 24 18335134285363243611
351380 180 18333166180766093200
4325135 7 18410853300360966455
4340502 62 17748828501454802139
5104073 3 17677897829953344409
59755656 520 17895190039221053634
7364860 26 17898566484262537682
9981440 41 17675927586419646019

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
11.36
2.06
1.26
0.2
0.18
-0.04
-6.43
-0.17
0.98
0.47
0.61
0.56
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
812.301

> <PUBCHEM_SHAPE_VOLUME>
228.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$