70767426
  -OEChem-05042415533D

 46 49  0     0  0  0  0  0  0999 V2000
   -3.6757    2.1540   -1.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -1.1370    1.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301   -0.6169    0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477   -2.1428   -0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -1.2000   -0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -2.3958    0.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -2.0039   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.8852   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.2928    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -1.0244    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    1.2090    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -0.8477   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953    2.3367   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -2.8096   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -3.5051    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -0.4380   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    0.9137   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    1.2102    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    3.4799   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.9150    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    0.8023   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    2.3459    1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357    3.4592    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123   -0.1518    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877    1.5656   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    1.0885   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    0.2153    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -1.1358   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -2.8778   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    0.0709   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -3.7752    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -3.8820    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972   -3.5330    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   -4.1447   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307    0.6235   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122    0.3532    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    4.3392   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -1.8764    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    1.2287   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    2.3586    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    4.3256    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    2.5318   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057    1.7324   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8816   -0.3092    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9196    1.1647    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451    0.3606   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 30  1  0  0  0  0
 13 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70767426

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
119
100
140
159
65
43
62
111
165
146
121
86
142
66
45
63
99
48
56
76
127
80
6
143
153
162
160
87
124
136
164
161
1
77
21
134
71
54
150
163
105
84
120
69
11
131
145
36
7
115
149
148
53
85
107
29
81
67
96
151
109
137
92
78
41
108
72
113
23
61
132
42
83
8
130
158
70
118
135
122
116
138
46
18
57
2
58
110
32
123
37
52
91
31
93
147
13
125
38
129
154
133
60
104
16
64
35
22
26
25
39
34
95
155
59
47
112
128
73
50
55
139
103
89
79
101
152
102
33
82
88
68
157
30
74
40
15
5
94
44
106
12
97
17
49
9
117
98
28
114
4
51
156
24
10
14
20
90
19
144
126
141
75
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.28
10 0.72
12 -0.3
13 0.14
14 0.14
15 0.3
16 -0.02
17 -0.01
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 -0.15
27 0.28
3 -0.36
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
42 0.15
43 0.15
5 0.59
6 -0.71
7 0.48
8 -0.18
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 acceptor
5 1 9 11 13 17 rings
5 5 6 8 12 14 rings
6 11 13 18 19 22 23 rings
6 16 20 21 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0437D34200000003

> <PUBCHEM_MMFF94_ENERGY>
76.8693

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.701

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18412259498940692072
10670039 82 18339098016370939772
11112241 14 16269654550550773321
11135609 187 18123460576240925913
11370993 70 18192427468223890189
11595378 159 18335404769576725242
12035758 1 18265354875692832745
12107183 9 17901093136851562810
12467345 10 18260264136170479130
12596602 18 17894345597326823992
12788726 201 18266470969688100150
13140716 1 18270685388803784897
13403585 85 18271798060764932000
13583140 156 17458632168126069736
14117953 113 18191024508482685532
14251751 93 18408322159921403112
14790565 3 17836934391630610569
17492 54 17984956277636625677
18336668 15 18261390104707517564
20511986 3 17896021179833098504
20715895 44 17973719178274729549
22749437 52 18267026050750076532
22956985 138 17181097051053432963
23559900 14 18051972519770477495
3117164 225 18047177554600779058
3504750 166 18270948129677301006
392239 28 18272094932498110288
4409770 3 18408877430710793103
469060 322 18267042680942497027
7226269 152 18343016710061060984
9981440 41 18336265618140257931

> <PUBCHEM_SHAPE_MULTIPOLES>
523.1
11.26
4.03
1.21
18.71
0.57
0.1
-0.3
1.86
-4.38
0.2
-0.32
0.24
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1154.558

> <PUBCHEM_SHAPE_VOLUME>
285

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$