70972700
  -OEChem-04232402503D

 43 43  0     1  0  0  0  0  0999 V2000
   -0.5215    0.1511    0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -1.3686    0.9145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -0.8079   -1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    0.6691    2.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    2.0669   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.5865    1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    0.7519   -0.1129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5846    1.3994   -1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   -0.7455   -0.3483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6284    0.8244    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    1.4958    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    2.8708   -1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299    0.1497    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -2.7851    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -0.5817    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    0.0529   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -1.9261   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    1.4917    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -0.6572   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -2.6362   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -2.0018   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    1.3129   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.8362   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331   -1.2565   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    1.8683    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    0.3621    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3167    1.0014    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    2.5229    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9167    1.5423   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    3.0326   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150    3.2174   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    3.5001   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591   -1.6499   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -3.1925    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -3.0879    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -3.1857    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -2.4343    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    2.0573    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -0.1965   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -3.6835   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -2.5561   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    3.0227   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    2.4604    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 33  1  0  0  0  0
  4 13  2  0  0  0  0
  5 18  1  0  0  0  0
  5 42  1  0  0  0  0
  6 18  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70972700

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 0.28
13 0.63
14 0.28
15 0.09
16 -0.14
17 -0.15
18 0.7
19 -0.15
2 -0.56
20 -0.15
21 -0.15
3 -0.68
33 0.4
37 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.4
43 0.4
5 -0.68
6 -0.68
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 15 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
043AF51C00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0498

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.942

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17332489855517550810
10498660 4 17967524667191528767
10871710 139 16171447490945790460
11405975 8 18339928112509313690
11578080 2 16484980468446033440
11715629 250 18041275465722666253
11759241 127 18114746043892412060
12173636 292 17970900073542198981
12553582 1 17695074297011789010
12596599 1 17894352202501169813
12670546 177 18335990813152467854
12707595 3 16917060040700186731
128620 24 18272931669315332848
13004483 165 16021671359405309962
13224815 77 18187364332967622291
15502722 9 18272371979721961624
15961568 22 17749956694980221964
16752209 62 15410056145407188441
17349148 13 14851601089708655872
18186145 218 18337391535089481504
192875 21 14490461010976865759
19930381 70 18265338489296209540
20645477 56 18187928305624803365
20645477 70 17703788085406307934
20693207 138 18340498772040054438
21709351 56 18410853231588768372
21713013 43 18341333288512146703
221490 88 18341905077830431846
23114952 82 18338805511501351092
23557571 272 18186240640927365869
23559900 14 18341331085605529634
2838139 119 16879383128251079486
3323516 105 18272375299446942466
4921388 177 18113629975651207819
5104073 3 18342460330764369402
5281201 14 18337113345831629604
58051976 100 18340213981485624215
58051976 378 18334848450414498274
6049 1 18335704875488738020
6287921 2 18188788217800881828
6913067 236 18196071451399938184
9709674 26 18411982438277972335

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
9.13
2.99
1.44
0.8
0.56
0.12
0.46
-1.55
0.31
-0.54
0.16
-0.44
1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.437

> <PUBCHEM_SHAPE_VOLUME>
229.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$