146153052
  -OEChem-06142410173D

 44 46  0     0  0  0  0  0  0999 V2000
   -1.0753   -1.6511   -1.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -1.3429   -0.1439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    1.7636   -0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    2.1982   -0.9840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -0.5220   -1.7146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -1.1821    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -2.1357    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -1.8671    1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -3.0858    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    0.3897    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539   -1.4191   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    0.7870   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -0.2221   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -1.5299   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974    0.9533   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    1.2022    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.3888    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    2.3294   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    2.5782    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    0.0281   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    3.1419    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    0.1387   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584   -0.3255    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434   -0.6159    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104   -2.5917   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508   -1.7365    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -2.0898    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   -1.3671    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -3.8374    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -3.5846    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -1.0931    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    0.1938   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -0.4242   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -2.0057   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -2.2314   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    0.7805    1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722   -0.4462    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    1.2116    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    2.7848   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    3.2110    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    0.8701   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -0.8203   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056    4.2134    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -0.8734    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 24  3  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153052

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.11
11 0.58
12 0.23
13 0.09
14 0.3
15 0.07
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.73
20 0.2
21 -0.15
22 0.48
23 -0.2
24 -0.18
3 -0.21
31 0.37
36 0.15
39 0.15
4 -0.21
40 0.15
43 0.15
44 0.18
5 -0.56
6 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 24 hydrophobe
1 5 acceptor
4 6 7 8 9 rings
6 10 15 16 18 19 21 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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61E5C00000001

> <PUBCHEM_MMFF94_ENERGY>
43.1989

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17899992813385361884
11315181 36 18333731343123323176
12077114 3 18342463642574297086
12107183 9 18114461137991043344
12166972 35 18041558160633392517
12403260 363 18342735243273923532
12507557 5 18334858346377818486
12596602 18 18114737252948581192
12633257 1 18041002817230692692
12892183 10 18337109090172893890
13140716 1 18268442397778230225
13583140 156 16877670062737517193
14466204 15 18411416186037655536
15238133 3 18114189584082864068
17349148 13 18411976953593848124
17492 54 17986663969360233013
17780758 139 18334006216798798682
192875 21 18412260666164559356
19489759 90 18341326726086798720
19765921 60 18193559965770010113
20681677 274 17899988415190923650
21033648 29 17774994679510056714
22182313 1 17843992306670277254
22749437 52 18411430500509993396
22907989 373 18121526749581800525
23419403 2 17906177601004345387
23559900 14 18264199386823247392
3380486 145 17628349682244530161
339767 52 18334849520641947202
3886686 26 18043251241253649938
508706 21 18339094695849451748
57527585 103 18117868627109123923
59755656 520 17894618271768443135
9709674 26 18271537419962606188
9981440 41 18342740671870096459

> <PUBCHEM_SHAPE_MULTIPOLES>
468.12
10.81
3.17
1.66
21.45
0.52
-0.02
0.06
1.03
-3.69
1.16
-0.54
-0.49
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.557

> <PUBCHEM_SHAPE_VOLUME>
263.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
