70228537
  -OEChem-04272401133D

 73 77  0     0  0  0  0  0  0999 V2000
    3.0983    0.0131   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7816   -1.4235    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8061    0.6702   -0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    1.2695    0.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -1.1136    0.6668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    0.3766    0.5863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    2.4086   -0.6499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901    3.5479   -1.6767 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -6.3527   -0.7310 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    1.0495    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    0.5141    1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    2.2036    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    0.1509    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    1.8319   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    1.5842    1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -0.0596   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    2.1412    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    1.3577    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.4850    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    1.3151    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -2.2938    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035    4.0028   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    1.8329   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081    0.4544    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267   -3.3624   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    2.4558   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392    1.5073   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244    3.1768   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5897   -0.5145    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -3.6002   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -4.1180    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159    1.5783   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9600   -0.4509    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740    0.5965   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517   -4.5934   -1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -5.1114    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -5.3490   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9949   -2.5642    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6187    1.3834    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    1.2900    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361   -0.3538    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    2.5386   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    3.0649    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -0.1057    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.7375    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    1.1107   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973    2.7488   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    2.3798    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    0.8357    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -1.0926    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427    4.1485    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    0.2755    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615   -2.6655    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265   -2.0125   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    5.0502   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609    1.1918   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5920    3.5807   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -1.3417    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -3.0177   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -3.9412    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0459    2.3890   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5415    3.3877   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    4.2190   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580   -4.7686   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -5.6932    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -6.9018    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -6.5265   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6748   -3.2440    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507   -3.0864   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4534   -2.2703   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6536    1.3475    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3048    2.4304    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5683    0.9192    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 33  1  0  0  0  0
  2 38  1  0  0  0  0
  3 34  1  0  0  0  0
  3 39  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 50  1  0  0  0  0
  6 18  2  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  2  0  0  0  0
  8 26  1  0  0  0  0
  8 62  1  0  0  0  0
  8 63  1  0  0  0  0
  9 37  1  0  0  0  0
  9 66  1  0  0  0  0
  9 67  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  2  0  0  0  0
 20 52  1  0  0  0  0
 21 25  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 28  2  0  0  0  0
 22 55  1  0  0  0  0
 23 28  1  0  0  0  0
 23 56  1  0  0  0  0
 24 27  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  2  0  0  0  0
 28 57  1  0  0  0  0
 29 33  1  0  0  0  0
 29 58  1  0  0  0  0
 30 35  1  0  0  0  0
 30 59  1  0  0  0  0
 31 36  2  0  0  0  0
 31 60  1  0  0  0  0
 32 34  1  0  0  0  0
 32 61  1  0  0  0  0
 33 34  2  0  0  0  0
 35 37  2  0  0  0  0
 35 64  1  0  0  0  0
 36 37  1  0  0  0  0
 36 65  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70228537

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.57
10 0.06
13 0.37
14 0.37
15 0.14
16 0.57
17 -0.14
18 0.72
19 -0.15
2 -0.36
20 -0.15
21 0.44
22 -0.15
23 -0.15
24 0.31
25 -0.14
26 0.41
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 0.08
35 -0.15
36 -0.15
37 0.1
38 0.28
39 0.28
4 -0.84
5 -0.73
50 0.37
51 0.15
52 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.62
60 0.15
61 0.15
62 0.4
63 0.4
64 0.15
65 0.15
66 0.4
67 0.4
7 -0.62
8 -0.9
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 8 donor
1 9 cation
1 9 donor
4 4 6 7 18 cation
6 17 19 20 22 23 28 rings
6 24 27 29 32 33 34 rings
6 25 30 31 35 36 37 rings
6 4 10 11 12 13 14 rings
6 6 7 18 24 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
6

> <PUBCHEM_CONFORMER_ID>
042F9A3900000001

> <PUBCHEM_MMFF94_ENERGY>
165.3753

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.009

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18265614273989775025
10319688 140 18339643322103135042
11181472 205 18129106632974052129
11719270 70 18411414021347888384
11991303 11 18196942291212312806
12522641 33 18408324410136145479
12539765 74 18335708264212919804
13692114 37 18269264841761651378
14068700 686 18335139786752658893
14150023 79 18411699898149060716
14675020 138 18200857544771216312
15198563 99 17401209371008236052
15392192 104 18410015472832891363
15419008 42 17900515918410207317
15484559 13 18341900684637609534
15840311 113 13551478077484659236
15927050 60 18270397316626062542
15968369 26 18119511155668089298
17909252 39 18267021656850736170
18365409 1 18050572038931550446
19315958 150 18410015395835307105
19319366 153 18272643550651794038
21360442 67 18410856589915947086
23559900 14 18048869702462656121
3103668 31 17835241525690665958
32027 91 17903908959885232401
38695281 34 18410013278068017024
4073 2 18335706061711926459
4461854 278 18193009333308488579
46194498 28 18336543811851371356
50009960 94 17825929456345462451
5265222 85 18267303329417404705
5309563 4 17910113512786606926
5776283 40 18337687355932817950
9658208 31 18055910138215543448
9831232 110 18194679264238129423

> <PUBCHEM_SHAPE_MULTIPOLES>
755.11
19.92
7.49
1.29
31.33
14.41
0.01
-14.57
-0.52
-9.81
-2.42
-0.53
0.14
1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1649.123

> <PUBCHEM_SHAPE_VOLUME>
407.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$