70977226
  -OEChem-05082409513D

 48 50  0     1  0  0  0  0  0999 V2000
    2.1301   -1.1460    1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -4.0154   -0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -1.3127   -0.5189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    1.4173   -1.3565 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -0.8157    0.3939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -4.3395    0.6487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -1.9158   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -2.1257   -0.2962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5364   -0.6607   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -0.4889   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -0.0631    0.0397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0614    0.8233   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    0.5284   -1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    1.3124    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -0.8849    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -3.5767   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -1.3264    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    2.1532    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    1.3418    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836   -0.8213    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185    0.4926    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479    3.0037   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    2.0790    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.7801   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    2.8552    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    3.7058   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -2.7664   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -1.8909   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.8742    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    0.0646   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -1.1107   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740    0.8239   -2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    1.8614    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    1.2038    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    2.3718   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -2.3528    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539    2.3647    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684   -1.4627    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -0.2934    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -1.6907   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398    0.8643    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    3.0683   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    1.4289    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -3.9635    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372   -5.3222    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    4.4416   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    2.7985    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    4.3101   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 35  1  0  0  0  0
  5 11  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 16  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 19  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70977226

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
11 0.33
12 -0.15
13 -0.3
14 0.14
15 0.57
16 0.57
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.73
31 0.37
32 0.15
35 0.27
36 0.15
37 0.15
38 0.15
39 0.36
4 0.03
40 0.36
41 0.15
42 0.15
43 0.15
44 0.37
45 0.37
46 0.15
47 0.15
48 0.15
5 -0.99
6 -0.8
7 0.18
8 0.36
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
1 6 donor
5 4 9 10 12 13 rings
6 10 12 17 19 20 21 rings
6 18 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
043B06CA00000001

> <PUBCHEM_MMFF94_ENERGY>
50.9022

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.913

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18051418657973207216
10074138 170 16171411632037061466
10119406 146 14599975221316380687
104564 63 18125992781124892620
12156800 1 14040448309431091868
12422481 6 18126832808097620024
12633257 1 18335424556411884619
12788726 201 17040078637650741875
128993 33 18048308139662553445
13122387 1 18340474608648752012
13140716 1 18341320158818234480
14790565 3 18412272752661777752
14955137 171 18412273826160092684
151778 21 18265342883126556077
18219364 16 18337657681328016837
19930381 70 18410577245580437275
20739085 24 18410018727880641776
23558518 356 18054219101220127415
23559900 14 17752501858345457895
238 59 17830975295577232157
35225 105 17259938597521778249
5048184 11 17978794832895953701
6287921 2 18339370784953243863

> <PUBCHEM_SHAPE_MULTIPOLES>
503.41
7.22
5.21
1.46
3.32
2.32
-0.1
-1.68
2.91
-3.03
-0.74
0.61
-0.11
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.503

> <PUBCHEM_SHAPE_VOLUME>
276.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$