66667471
  -OEChem-05112402423D

 42 43  0     0  0  0  0  0  0999 V2000
   -0.3125    2.7654   -0.6704 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6661   -0.8576    0.1515 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    0.2385    0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    1.3713    0.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977   -0.6269    1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477   -2.0343   -0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734   -0.7397   -0.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    0.0611   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.0910   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3471   -0.1288    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    0.2660    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8295   -0.2595   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.1172    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    1.3167   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -1.0920   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    1.4191   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -0.9895   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633    0.3004    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5446   -0.4351   -1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    0.4233    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -0.3119   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    0.3739    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3179   -1.6496    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877    0.5634   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    0.5538   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -1.1333   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151    0.4927    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1569   -0.0389   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -2.0786   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    2.3997   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -1.9089    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774    0.5405    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883   -0.7714   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    0.7577    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -0.5645   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8850   -2.4218   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4076   -1.7061    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0453   -1.8832    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -1.4278   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8608    1.4775   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    0.4947   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797    0.5489   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 22  2  0  0  0  0
  7 22  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66667471

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
105
75
20
56
113
89
18
82
50
114
42
55
93
106
87
17
92
27
78
98
31
29
16
9
110
73
51
77
15
69
59
71
109
99
65
25
91
80
81
33
111
40
79
34
104
47
22
30
26
94
21
62
7
46
76
103
60
66
115
101
97
39
45
112
70
58
102
14
12
96
32
86
43
41
67
108
107
28
8
64
90
52
74
84
61
95
100
49
24
57
83
53
2
5
11
54
4
10
23
37
48
85
68
88
3
36
6
38
19
63
35
44
72
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 -0.14
11 0.09
12 0.14
13 0.08
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 1.33
20 -0.15
21 -0.15
22 0.72
24 0.11
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
39 0.42
4 -0.57
5 -0.65
6 -0.65
7 -0.79
8 -0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 10 13 18 19 20 21 rings
6 8 11 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03F943CF00000001

> <PUBCHEM_MMFF94_ENERGY>
59.1003

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14908174266230634610
10299344 5 18202284705798948662
106641 1 18131348635038036642
10670039 82 14851594472219120415
11315181 36 18060702806199983987
11524674 6 17894349995242096651
12166972 35 18272089421997495537
12236239 1 17917427653281256965
12516196 113 18335137600872501661
13668630 136 18187082880209787155
13685833 64 18261111876340544684
13862211 1 18408884027537765118
14123256 10 10665228155080086834
14251764 18 17988925569592805334
14251764 46 18131070433601923807
14849402 71 17559950086231196912
15301273 46 18411415103015073393
15461852 350 16487246665707564229
15690457 1 18341609343852331895
15716309 27 18343582932115021055
15849732 13 18413670227449671487
18006028 8 18259704492941234749
20157964 124 10303816476044887332
20281389 69 16415477155698480792
20554085 129 7925629956667566300
21150785 3 13551193285801159055
21267235 1 18409168805080770797
21315763 28 18202002131806430457
22224240 67 18273493476950150994
23035841 295 18408602560882190919
23522609 53 18197808581716499048
23559900 14 15936699266985760669
23569917 315 18343309188650325183
246663 6 18113338604505208054
3004659 81 16660364796178578364
3009799 131 9511460026446122942
33532 11 18408884010374434682
335352 9 18408605893708195839
34797466 226 15841561815805846449
4340502 62 15195568996423650164
5265222 85 15575011601271557298
5758199 1 17989768899559841542
59682541 35 18272649081984148130
59755656 215 17968095287830407954
59755656 520 18059849584713217375

> <PUBCHEM_SHAPE_MULTIPOLES>
471.17
23.86
1.65
1.06
2.84
0.66
-0.18
-10.63
-2.89
-1.17
0.22
0.3
0.03
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.664

> <PUBCHEM_SHAPE_VOLUME>
271.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$