447277
  -OEChem-03122000483D

 65 64  0     1  0  0  0  0  0999 V2000
   -3.1089    1.7543   -1.1123 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2895    1.2484    1.7800 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651    2.2257   -1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    0.8532    0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    0.6672   -2.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984    2.8738   -1.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    2.2108    1.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -0.1196    2.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8280    2.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -1.2353   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -2.1783    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    0.2369    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587    2.6238   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -2.5519    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -2.2284    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    3.1498   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -1.9480    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    1.1440   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   -3.3853    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439    2.5401   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246    0.6757    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -3.5880   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924   -3.0038    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559    1.8665   -1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    2.7489    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -3.1654   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.2555   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -2.7149   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -3.7834   -1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851   -1.4760    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   -1.4370   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -3.2174    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   -2.0478    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996    2.8908    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    3.1278   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -1.9044   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -1.3685    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    4.2393   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    2.9624   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -1.1877    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    0.7792   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -4.2481   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459   -3.7308    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    0.1205    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    1.7325    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.4810    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -3.4245   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -3.5713   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -4.5905   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -2.5263    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    1.7594   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    2.7042    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    3.7440    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    2.0020    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493    0.3847   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    0.9095    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285   -1.9399   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372   -3.5580   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -2.3015    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -4.7031   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -4.0323   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232   -3.0892   -2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185    0.3334   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320    2.6514    2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -0.1648    3.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 27  1  0  0  0  0
  5 63  1  0  0  0  0
  7 64  1  0  0  0  0
  8 65  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
447277

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
78
138
102
51
139
23
22
56
101
69
76
129
9
137
85
62
3
79
82
123
73
118
61
31
41
120
107
14
117
146
17
124
50
128
29
68
2
131
70
103
52
42
127
33
114
126
13
80
144
64
109
20
96
84
115
32
121
89
5
24
100
135
87
94
60
132
104
43
44
8
28
15
53
142
122
77
88
55
111
26
46
116
113
36
63
83
18
97
91
4
93
30
74
35
86
21
39
98
112
105
12
75
37
95
130
48
99
67
110
25
40
27
16
54
133
140
47
38
92
106
125
19
90
59
66
58
57
134
108
143
10
49
7
71
145
45
11
6
119
141
34
72
65
136

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.51
10 0.14
11 0.14
12 -0.28
13 0.14
14 -0.28
15 0.14
16 0.14
17 -0.29
18 -0.29
19 0.14
2 1.51
20 -0.28
21 0.14
22 0.14
23 -0.29
24 -0.29
25 0.14
26 -0.28
27 0.42
28 0.14
29 0.14
3 -0.55
4 -0.54
40 0.15
41 0.15
5 -0.77
50 0.15
51 0.15
6 -0.7
63 0.5
64 0.5
65 0.5
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 21 hydrophobe
1 22 hydrophobe
1 25 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 26 28 29 hydrophobe
4 10 11 12 17 hydrophobe
4 13 16 18 20 hydrophobe
4 14 15 19 23 hydrophobe
4 2 7 8 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006D32D00000001

> <PUBCHEM_MMFF94_ENERGY>
-20.8747

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.069

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 17466810585587287084
10708813 3 18337400455931701616
10864689 126 17904198127412322742
1100329 8 18263350409438349638
12422481 6 18263103135217639195
12596602 18 17345733249366787456
12788726 201 17694803091222437172
13583140 156 17314226657567695050
1361 2 18047738309624912781
14117953 113 17833254334184271726
14784336 7 17335337624492503415
15001296 14 18119812666487498306
16067690 210 16773799151827026904
161222 619 17977110063549364157
20764821 26 18334007298655738582
21623110 236 18410293610135021043
3014063 31 18118676862829332198
3027735 51 18120365716942326375
338550 245 18187925135622103452
45266715 3 16543524377542205343
460360 51 18114180869372602622
463206 1 18338504258290277132
653340 110 18123179371603743344

> <PUBCHEM_SHAPE_MULTIPOLES>
563.42
10.86
5.91
1.93
4.33
2.74
-0.61
-1.08
-2.07
-2.14
1.34
-2.07
-0.97
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1054.768

> <PUBCHEM_SHAPE_VOLUME>
352.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$