45628411
  -OEChem-04262421363D

 54 55  0     1  0  0  0  0  0999 V2000
   -2.6276    1.9838    1.5688 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    0.0015   -2.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    1.7022    0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -1.8652   -1.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    3.4271    1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    2.6817   -0.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -2.3298    1.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   -1.4300   -1.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    1.6516    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -0.5719    0.5688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046    0.0292    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    0.1527   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184   -0.9858    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901    0.9633    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    1.1769    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -0.6269   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668    1.1693    2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331   -0.6752   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    0.4192   -0.0463 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1912    2.7012    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    2.9007    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963    1.7269   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    0.6592    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -0.7163   -3.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811   -1.4263   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -2.3742    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    0.2018   -3.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -3.3408    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -3.9278    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -3.2783    2.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650   -1.1013    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -1.9753   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8660   -0.5598   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026   -1.3899   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0651    0.3365   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2828    0.3239    2.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    2.0797    2.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    1.2511    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109    1.1470   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    0.0420   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    3.7349    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    3.1238   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    1.0625    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185   -0.2729    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448    1.3770    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -0.6027    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038   -1.0587   -3.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -1.5825   -2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.3167   -4.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    0.5702   -3.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    1.0806   -4.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -3.5928   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -4.7240    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -3.3680    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  8 25  2  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 39  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45628411

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 -0.73
11 -0.18
12 -0.09
13 0.18
14 -0.14
15 0.1
17 0.18
18 0.81
19 0.36
2 -0.43
20 0.57
21 0.34
22 0.66
24 0.28
25 0.71
26 0.05
28 -0.15
29 -0.15
3 -0.43
30 -0.01
39 0.37
4 -0.57
46 0.37
5 -0.57
52 0.15
53 0.15
54 0.15
6 -0.57
7 -0.28
8 -0.57
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 16 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
5 1 11 12 14 15 rings
5 7 26 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_CONFORMER_ID>
02B83BFB00000001

> <PUBCHEM_MMFF94_ENERGY>
45.768

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18043819894780208004
10119406 146 18409737228215470798
11578080 2 17895750674202777885
12107698 1 18128826244164429622
12156800 1 17180018331382539534
12633257 1 18188761864340125010
13583140 156 18189623748386428173
14341114 328 18413670227244157070
14787075 74 18338797939310672767
15403338 16 18410566259148981175
17138139 8 17911503608953093887
19319366 153 18412826871860894704
20511986 3 18131056139529217825
20764821 26 18189907580793639946
21315764 371 18261121802411509607
21421861 104 18193004720286532248
23598288 3 17984405357011159592
35225 105 17472457659277789679
392239 28 18336274547335321755
463206 1 18340770450270164017
469060 322 17095798944477542127
9981440 41 16332417032117104088

> <PUBCHEM_SHAPE_MULTIPOLES>
570.19
9.58
4.23
2.79
2.97
1.66
-2.62
-2.42
2.22
-3.07
2.66
1.15
0.83
-2.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1173.562

> <PUBCHEM_SHAPE_VOLUME>
329

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$