57346995
  -OEChem-04242413283D

 59 59  0     1  0  0  0  0  0999 V2000
    1.6976    1.9474    1.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    3.8015   -0.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -2.9750   -1.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3748   -1.5318    0.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8805   -2.1604    1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    1.6588   -0.8562 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5732    1.3943   -0.6327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0111    2.3957    0.4487 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2346    3.6695    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    0.8206   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    3.1239   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    0.8722   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -0.0217   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023    0.0579    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -0.7365   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296    0.0667   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -2.1618   -0.8529 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6871   -2.3612   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568   -0.7511    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.4716    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1484   -0.7507   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   -1.6105    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -0.7772    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1357   -1.5572    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0300   -0.9421    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    1.5629   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    1.7156   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    2.5715    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    4.2627   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    4.2695    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398    1.1589    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -0.2315   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    0.4782   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    1.9044   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.4849    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    0.4499    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -0.9803    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724    2.6446    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -0.2859   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    1.1056   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -0.3077   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -2.5285    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489   -2.1666   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   -3.4167   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988   -1.7848    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172   -0.3581    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -0.4176    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221   -1.7204    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241   -2.6667    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852   -1.3173   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0995   -1.1824   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5216    0.2769   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -2.8885   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -1.0791    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696    0.2813    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3107   -1.9869    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606   -0.6183    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4762   -0.3388    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0216   -2.0510    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 53  1  0  0  0  0
  4 24  1  0  0  0  0
  4 59  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  3  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57346995

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 0.45
13 -0.29
15 -0.29
17 0.42
2 -0.57
21 0.06
24 0.66
3 -0.68
35 0.15
38 0.4
39 0.15
4 -0.65
5 -0.57
53 0.4
59 0.5
6 0.06
7 0.14
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 10 12 14 hydrophobe
3 16 19 21 hydrophobe
3 4 5 24 anion
4 18 20 22 23 hydrophobe
5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
036B0BB300000001

> <PUBCHEM_MMFF94_ENERGY>
24.7411

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410296869656691236
11211813 128 18343301436655783542
11409948 8 18341040909536468986
11828532 37 17822866397523299083
12202916 173 18335139786737328627
13533116 47 18201165442460389169
190975 80 18411136922789884338
20165401 70 18268996557020786663
20567600 70 18408602561088133690
20771845 140 17775290478197256028
20771845 171 17822860917482840732
21049683 271 18409738382691573772
21344244 78 17632580448396146897
21585482 111 10303552589023434683
3421961 26 18341617031384784637
4461854 278 17989205962455017046
5104073 3 17910668775402170210
59682541 35 18342449345198037154
59682541 52 13984659239914489594
6438161 24 18186519912812973227
9962374 69 18342170129216154391

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
24.78
3.99
1.32
25.72
3.42
-0.16
-28.65
-12.65
-0.96
0.57
-1.34
-0.54
2

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.835

> <PUBCHEM_SHAPE_VOLUME>
292.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$