49851383
  -OEChem-04272400563D

 71 75  0     0  0  0  0  0  0999 V2000
    1.5458   -2.5661    0.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -1.9531   -1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    5.9596    1.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7295   -0.5125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -1.9549   -0.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    1.5021   -0.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    3.7669    0.6527 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505   -0.3470   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    1.3218   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498   -1.0886   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392    0.3809    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    0.9072   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -1.4932   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -0.0297    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194    0.1650   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    1.6267    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391   -0.7712    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -1.8324    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -2.9340    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -2.9135   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -3.9258    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -3.8847    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -4.8970    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    1.9333   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552    2.6589   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298    0.7785   -1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    2.6645    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    3.3982    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944   -1.1133   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292   -0.1029   -1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -4.8765    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    5.0474    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    5.3029    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    2.2121   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947   -1.9081   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.6044    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    1.7361   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    0.7114   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -1.7413   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -2.4153   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -0.8848    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    0.7792    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5742    0.4541   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317   -0.0524   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    2.4612    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.9420    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942   -0.4986    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -1.6625    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -0.2098   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   -1.2637   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -4.0128    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192   -3.8982   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -5.6706    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    2.5923   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    1.0663   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945    2.3475   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    3.3530   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    0.1325   -2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    1.4627   -2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    3.0137    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    1.9816    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418    2.7596    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403    4.2848    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111   -0.6434   -2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001    0.4906   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -0.6223    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935   -1.7093   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460   -5.6354    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    6.3096    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    4.5883    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    5.2393    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  1  0  0  0  0
  2 29  1  0  0  0  0
  3 32  2  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 49  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 50  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 31  1  0  0  0  0
 22 52  1  0  0  0  0
 23 31  2  0  0  0  0
 23 53  1  0  0  0  0
 24 27  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 30  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49851383

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
95
151
92
96
125
20
91
115
46
101
22
63
72
11
54
138
99
79
90
58
51
77
8
117
116
84
143
160
150
129
48
50
21
52
130
76
37
29
142
55
26
121
128
41
17
127
28
140
102
135
71
49
100
110
131
80
148
105
114
70
145
124
123
38
30
137
162
6
81
120
83
82
40
10
119
159
33
144
122
62
34
87
24
5
158
157
57
136
156
153
47
164
4
108
93
27
75
23
146
73
112
152
39
155
45
149
13
15
60
161
94
133
88
97
25
98
109
53
67
147
126
36
35
59
113
104
16
132
42
56
64
139
163
68
111
78
154
7
74
12
61
66
65
134
69
141
31
19
107
85
43
32
89
118
18
9
106
14
103
44
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
18 0.69
19 0.12
2 -0.36
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 0.27
25 0.27
26 0.27
27 0.3
28 0.3
29 0.28
3 -0.57
31 -0.15
32 0.57
33 0.06
4 -0.73
49 0.37
5 -0.55
50 0.37
51 0.15
52 0.15
53 0.15
6 -0.81
68 0.15
7 -0.66
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 cation
6 19 20 21 22 23 31 rings
6 6 7 24 25 27 28 rings
6 8 10 11 13 14 17 rings
6 8 9 10 12 13 15 rings
6 8 9 11 12 14 16 rings
6 9 10 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02F8ABF700000001

> <PUBCHEM_MMFF94_ENERGY>
88.2922

> <PUBCHEM_FEATURE_SELFOVERLAP>
73.483

> <PUBCHEM_SHAPE_FINGERPRINT>
10937287 8 18050569534754619541
11059048 146 18194686968839719986
11434127 23 18342453708367663844
12107183 9 17823675518054587194
12788726 201 18410290324041668066
14251757 5 18261674890840320967
14363568 33 17546173364057886945
14747282 125 16466433258011874972
15351339 4 18263624214004240087
15463212 79 18052816944975117585
15968369 26 17690536990586964733
16112460 7 17975689489931149498
161222 10 18189634768971654804
17818456 19 18262222357874561834
19319366 153 17980196392583529913
19611394 137 18194953274694081608
3493558 16 17462574119554671478
463206 1 18338800117007232973
469060 322 17822869644855677547
5171179 24 17834390499448378487
79837 15 18338239241348234426
9980921 221 18267326274092244500

> <PUBCHEM_SHAPE_MULTIPOLES>
641.59
11.44
8.34
1.56
13.14
6.95
-0.19
-3.13
-2.85
-12.21
5.84
-0.2
0.25
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1365.492

> <PUBCHEM_SHAPE_VOLUME>
349.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$