17863274
  -OEChem-06042102493D

 39 38  0     1  0  0  0  0  0999 V2000
    4.6522   -1.2832   -0.3226 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473   -0.9545    1.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    2.5542   -1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    2.9850    0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484    0.1643   -0.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -2.6049   -0.1667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036   -0.3204   -0.7543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7684   -1.2434   -0.5715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8267   -0.1667    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    1.0449   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -0.6792    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    0.8250    0.6438 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4439   -0.0483    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067    0.6387    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892   -0.2324   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    2.2127    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -2.8918   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510   -0.7897   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -1.3245   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -1.1568    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262    0.3163    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    1.5991   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    0.9299   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    1.6657   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    0.9862    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    0.3120   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -1.0217    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    0.4187    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939    1.6868    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973    0.6179    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7210    0.2225   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -3.1931   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -3.0052   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    0.7338   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -0.6622   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    3.4635   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -3.6792   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -3.0172   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331   -3.0077    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17863274

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
11 0.57
12 0.36
15 0.23
16 0.66
17 0.23
2 -0.57
26 0.37
3 -0.65
32 0.36
33 0.36
36 0.5
4 -0.57
5 -0.73
6 -0.99
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 hydrophobe
1 14 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0110926A00000001

> <PUBCHEM_MMFF94_ENERGY>
23.633

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.807

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18336819904965041293
11458722 120 18130231450031190291
116883 192 18340769230874069444
12553582 1 18339633435368046370
12788726 201 18118403948001880890
12932764 1 17822556305046995443
13533116 47 18129655447909871095
15442244 35 18342459231284441352
16945 1 18263906826593253231
17041 50 18409441497091869620
17834072 14 11815898951011070267
18186145 218 18188198901285485057
20645477 70 18193825166409170166
20653085 51 18337672026824682067
20671657 1 18338803419741722357
20671657 53 18343304743257757576
20871999 31 18189618246385492740
21069387 34 17489577983008597199
21285901 2 18195533592925171966
21501502 16 18193551405361949933
22802520 49 18188211029930250577
23114952 82 18261114140221294412
23402539 116 17489582325816787889
23558518 356 17973440198172779795
23559900 14 18272645784066430120
23598291 2 18270954764730885951
314173 41 18412832361167260934
58051976 100 18340770446007176375
6049 1 17969509383957464635
7364860 26 18269270334698054240
74978 22 18340769346321059339
81228 2 18191590749018949224
9882013 296 11818994080332686963
9971528 1 18201430376937956800
9981440 41 17621307370208880640

> <PUBCHEM_SHAPE_MULTIPOLES>
326.13
8.72
2.87
1.09
1.14
0.84
-0.04
-3.37
0.54
-2.54
0.22
0.35
0.11
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.905

> <PUBCHEM_SHAPE_VOLUME>
206.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
