16774
  -OEChem-04242421463D

 36 35  0     0  0  0  0  0  0999 V2000
   -0.9258   -2.0851    0.5261 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    0.0391   -2.2716 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -0.2086   -0.3480 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    0.1311    0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    0.9422    0.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -1.0920    1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -0.6225   -0.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    0.4680   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -0.0574   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    1.4793   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -2.4199    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646   -1.3140    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344   -0.6247   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    2.3135    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -0.0957    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    3.1466    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.9685    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.9242   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891   -0.5878   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.7616    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889   -0.7600    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    1.8697   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421    1.0253   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    2.3261   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -2.5160   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -3.3656    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -0.5381   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092   -1.6776   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    2.5956   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    2.4928    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -0.6578   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271   -0.1643    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616    0.9621   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    4.2128    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479    2.8724    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    2.9677    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  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
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  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 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16774

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.48
11 0.29
12 0.57
13 0.28
14 0.28
18 0.37
2 -0.68
3 1.47
4 -0.55
5 -0.55
6 -0.57
7 -0.73
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 acceptor
1 7 donor
3 8 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000418600000001

> <PUBCHEM_MMFF94_ENERGY>
5.339

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
13899415 154 18342749545889208297
14115302 16 18261398900694674300
14787075 74 18334576884523750215
15775835 57 17749111136225526830
15852999 172 13118289126727720616
192875 21 18334298669479977796
20511035 2 13287427515845884642
21524375 3 18113338617854567514
23402539 116 18201432614747962254
23419403 2 17543610385221379678
23557571 272 17846222111945844176
23558518 356 18051145695684409257
23598288 3 17984404257815705445
3286 77 15069445052477580354
353137 74 18408602531028319096
537710 114 18408605876681248533

> <PUBCHEM_SHAPE_MULTIPOLES>
318.23
7.64
2.72
1.47
2.99
1.3
0.59
-0.06
0.88
-0.35
-1.21
-0.17
0.31
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.437

> <PUBCHEM_SHAPE_VOLUME>
213.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$