70556979
  -OEChem-04232402333D

 48 48  0     1  0  0  0  0  0999 V2000
   -1.4327   -2.8171    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -1.8090    1.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -0.3788   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    0.4000    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    0.2720    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060   -0.2961   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -0.5253   -0.1682 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3468    0.5023    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -0.1607   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016    0.6500    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    0.3007   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858   -0.0904   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037   -1.7534    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864   -0.0022   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536    1.3746    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4213    0.7237    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5461    0.7686   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421   -1.1469   -1.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134    2.1456    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096    1.8425    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -1.3900    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -0.4822   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    0.4962    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    1.4143   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    1.2627   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    0.4354    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -0.4146   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   -1.3015    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -0.8734   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    0.6401    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933    1.5035   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555   -0.3169   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208   -1.1541    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    0.8441    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    1.6234   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905   -0.3048   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2282   -1.0528    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    1.6326    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258    1.6792   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3273    0.1756   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4636    0.9299    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091    0.5469   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -0.9454   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700   -2.0778   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201   -1.3192   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650    2.9791    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129    2.4423    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -3.6040    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 48  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70556979

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
11 -0.14
13 0.66
14 -0.14
15 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.57
20 -0.15
38 0.15
42 0.15
46 0.15
47 0.15
48 0.5
7 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 13 anion
6 11 14 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
04349D3300000001

> <PUBCHEM_MMFF94_ENERGY>
28.9814

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978511168135132283
11089746 13 18341610434641974364
11315181 36 18413389860490327980
12091667 2 18272934933843723750
12166972 35 10231751198411109426
12616971 3 15936699246080532462
13885169 127 18202283585572107068
14251764 18 18408036304352409074
14251764 46 18114180835107803093
15183329 4 18335415756203249256
15461852 350 17775286105962947868
15716309 27 8574709105325377988
17093844 174 18334575776506149058
19489759 90 18202562882177439800
195137 175 18187090577129012876
200 152 13398628338508346437
21150785 3 14979954770865190476
21756936 100 18408326562700790137
23035841 295 7925909288270758180
23198884 109 18411980251959919784
23402539 116 18341608213980274381
23559900 14 17988351650314210744
300161 21 18259983765153396090
4073 2 18260833748203914442
57583515 80 18272089405323300492
58260988 114 15792592888230500171
59755656 520 18259982665694769147
6328613 192 18335144232777124324
636775 72 18413950586152662352

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
22.54
1.89
1.1
62.81
0.51
-0.01
-8.6
3.39
-3.43
-0.55
-1.67
0.43
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.908

> <PUBCHEM_SHAPE_VOLUME>
238.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$