15603199
  -OEChem-04192417213D

 37 38  0     0  0  0  0  0  0999 V2000
    1.3409    2.1238   -0.9143 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -2.9621    0.2025 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160    2.6485    0.6569 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0044    2.0958   -0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -3.5554    1.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -3.8191   -0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -0.8865   -1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -1.7595    0.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -0.3087    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    0.0906   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -2.0796   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -1.1517    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -0.8740   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    0.9731    1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -0.7827   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082    1.3071    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    1.4524   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -0.4362    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125    1.7809    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799    0.0251   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    2.3223   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    0.4336    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206    1.8130    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0894    1.5493   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -2.2840   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -1.6460    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.9754    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    1.3595    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725   -1.7818   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -1.5082    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286    2.7787    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6969   -0.4062   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528    3.3997   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758    0.0376    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178    0.6713   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995    1.3417   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745    2.3116   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15603199

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
87
85
7
73
37
99
67
75
57
104
81
25
123
93
27
79
35
65
20
115
74
114
91
113
66
121
45
107
82
88
32
33
64
124
39
68
83
119
97
86
50
101
122
78
34
63
56
89
111
94
13
80
72
61
98
108
26
38
52
90
116
70
55
60
84
46
95
28
40
120
29
24
76
106
77
96
49
43
58
71
31
59
105
103
69
14
109
21
23
110
118
17
15
92
100
117
8
112
4
41
102
30
42
36
19
54
22
51
18
10
44
5
47
53
6
12
62
11
3
9
2
48
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.09
11 -0.17
12 -0.18
13 0.72
14 -0.15
15 -0.15
16 0.08
17 0.18
18 -0.15
19 -0.15
2 1.45
20 -0.15
21 -0.15
22 -0.15
23 0.19
24 0.28
25 0.15
26 0.42
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
5 -0.65
6 -0.65
7 -0.57
8 -0.79
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
6 10 17 18 21 22 23 rings
6 9 14 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00EE15FF00000001

> <PUBCHEM_MMFF94_ENERGY>
66.9163

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.541

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17617377277813003082
11135609 127 18120358871350272421
11370993 70 18411985788225576896
11763715 3 16896533576656419814
12107183 9 18336254688102675922
12633257 1 15791740723500319727
12769317 202 18340480080495252361
12788726 201 17393343412656570138
13103583 49 12396573001659927495
13402501 40 18407759227074758069
14117953 113 18334860498072759532
14251764 30 9007064568925334528
14251764 38 18264495168214078021
14767858 380 18200579394241669183
14931854 50 17988648479778405585
15003188 8 18334573559638912036
15238133 3 18114470058543223708
1813 80 11527944539208932003
20028762 73 18129942261494202446
20157964 124 18339079285981599077
20511986 3 18270949215533165645
20554085 129 18130488791164841088
20567600 254 18334857208185091683
20715895 44 18409729543295073441
21033648 144 18187356632450314431
21298829 104 18339364068047009661
21401589 2 18340218486837908963
21403212 168 18261945255137466314
22950370 63 8862948285695790386
23559900 14 18199474272395353479
23845131 108 18186239520210642123
245318 6 17969520361920812604
2838139 119 18272646900441565028
335352 9 18411141308373538918
3472631 163 18342457028319373703
351380 3 9151174250942683769
44880168 125 13695851645870692288
474 4 18335986380983848507
5104073 3 18115035104546226347
56633871 153 11241969287376163401
6327066 14 18411417353815339388
6328613 192 18263093257489398220
67856867 119 18265329517578721267
7970288 3 9367347033035725857
9981440 41 18336550507589946115

> <PUBCHEM_SHAPE_MULTIPOLES>
463.9
14.34
3.79
1.06
9.09
2.84
-0.07
-14.39
0.1
-1.54
0.25
0.06
0.22
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.064

> <PUBCHEM_SHAPE_VOLUME>
267.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$