69247922
  -OEChem-04252408393D

 59 60  0     0  0  0  0  0  0999 V2000
    7.6606   -1.5480    0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5334    0.4235   -0.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    2.4902    0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4556    1.3432    0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257   -2.8073   -0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5713   -1.3559   -0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    0.9352   -0.5931 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500    0.0230   -0.5917 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    1.8944   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.1940    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772    1.2228   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574   -0.9110   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    1.5944   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    0.7945   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630   -0.3087   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    1.4347    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    0.6919   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761   -1.9634    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    1.1650    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    0.5049    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2351   -1.5221    2.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530   -0.8546   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778    1.2394    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3115    0.6146    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1865   -1.4794   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3657   -0.7449   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3117    2.7266    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -3.4842   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1857   -1.9246    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    2.3253    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    2.7205   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -0.9317    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    0.1541    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    0.9085   -2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    1.9205   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483   -1.7190    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971   -1.3727   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    2.5882   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    1.7609    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837    0.7200   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.2174    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -0.2187   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7426   -1.5882    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9987   -3.0564    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    2.1001    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2111   -1.8756    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624   -1.9110    2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2096   -0.4309    2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -1.4065   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783    2.2933    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3202    3.1490    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879    3.2703   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8487    2.8706    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -4.5271   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373   -3.4968    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678   -3.0850   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1359   -2.3725    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3867   -1.1526    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5513   -2.7072    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  3  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69247922

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 0.27
11 0.3
12 0.3
13 0.27
14 0.06
15 0.78
16 0.49
17 -0.14
18 0.28
19 -0.18
2 -0.57
20 0.03
22 -0.15
23 -0.15
24 0.08
25 0.08
26 0.08
27 0.28
28 0.28
29 0.28
3 -0.57
4 -0.36
42 0.15
45 0.15
49 0.15
5 -0.36
50 0.15
6 -0.36
7 -0.81
8 -0.66
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
6 20 22 23 24 25 26 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0420A3B200000058

> <PUBCHEM_MMFF94_ENERGY>
90.57

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18334297569403672324
11103572 95 18128819642815734198
11135926 11 18335975390030987775
11273773 118 17603580791249965229
11315181 36 17203613692444213353
11386260 185 15357988888918449198
11524674 6 17060624421570880671
11719270 70 17989492909398533702
11991303 11 14490481923415340840
12082328 90 17822013129450104477
12089408 11 18334579036122933068
12643181 29 18413668002867601757
13885169 127 18413392016822763221
13974486 27 17480309963492728942
15152005 290 18264487288311216917
15183329 4 17167858686257016073
15198563 99 15430308105734513446
15230672 131 18410291398306075811
15419008 91 18130490986004873248
15690457 1 18333729101361430362
18603816 31 17774428469781894719
20105231 36 18114750438757331603
2026 5 17896033261892828002
21267235 1 18338521958620279625
21315763 28 18334579052917992373
21792934 111 17989198223298274768
22224240 67 14836119945095482412
23522609 53 18122941773560137949
23559900 14 18128812144267143689
23576562 1 12974469814891464187
3004659 81 18334294292412457024
4073 2 18188495811989522921
4173938 188 14907887315476844007
439807 62 18409732888926520710
44389302 135 18266452119679045122
5283156 175 18334577906957964952
559249 180 18342177774399924045
58902169 19 18041005058850434228
99344 41 18412263909128709294
999808 66 18114755940509886019

> <PUBCHEM_SHAPE_MULTIPOLES>
551.63
33.06
2.96
1.01
34.65
1.27
-0.26
14.33
-6.19
-3.84
-0.01
1.8
0.22
-3.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1127.426

> <PUBCHEM_SHAPE_VOLUME>
319.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$