155213672
  -OEChem-04242409543D

 72 76  0     0  0  0  0  0  0999 V2000
   -5.4911   -0.3439    0.6667 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -1.0720   -4.7672 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    2.0008    4.6276 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5832   -0.9787   -0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6995   -0.2259    2.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627   -5.2549   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    2.8275   -0.7788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780    1.1536    0.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836    2.9352   -1.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7147    1.7844   -0.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -3.9601    0.6692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    3.1260    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    2.3403   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    1.8856    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    1.0680   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    1.2913   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    4.0110   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    1.0148   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    4.2026   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.4620   -1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468    1.2760    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458    3.0095   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    1.8807    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878    1.3237   -2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    0.2778    2.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738   -0.9178   -1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355    2.5191    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    0.8056   -3.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    0.5228    3.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -1.4360   -2.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    2.7641    2.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -0.5743   -3.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707    1.7660    3.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -1.5090    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478   -2.2853   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -1.6345    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949   -3.1869   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -2.5361    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -3.3124    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -4.2529   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -4.7832    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -4.2212    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129   -3.7634    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    3.4604    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906    3.9341    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    3.1151   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    2.0995   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    2.1700    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.1304    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    0.7527   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998    0.2592   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    4.9140   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    3.8837   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    4.4077    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896    5.0836   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791    1.5571    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    2.4016   -2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -0.6939    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -1.6024   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    3.3075    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    1.4762   -4.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.2541    3.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516   -2.5103   -2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    3.7318    2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -2.1954   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234   -1.0386    2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -3.7773   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -2.6227    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -3.0884    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -4.8511   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -5.7907    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011   -3.3547    2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 34  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  6 40  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 69  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 23 56  1  0  0  0  0
 24 28  1  0  0  0  0
 24 57  1  0  0  0  0
 25 29  1  0  0  0  0
 25 58  1  0  0  0  0
 26 30  2  0  0  0  0
 26 59  1  0  0  0  0
 27 31  2  0  0  0  0
 27 60  1  0  0  0  0
 28 32  2  0  0  0  0
 28 61  1  0  0  0  0
 29 33  2  0  0  0  0
 29 62  1  0  0  0  0
 30 32  1  0  0  0  0
 30 63  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 65  1  0  0  0  0
 36 38  2  0  0  0  0
 36 66  1  0  0  0  0
 37 39  2  0  0  0  0
 37 67  1  0  0  0  0
 38 39  1  0  0  0  0
 38 68  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
 42 43  3  0  0  0  0
 43 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213672

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
80
156
119
88
177
64
190
106
183
154
5
76
94
122
68
4
162
184
179
123
186
141
32
98
187
89
108
52
160
72
124
165
58
99
182
120
144
152
19
61
121
96
140
79
111
188
147
67
75
164
78
133
100
39
153
103
168
117
44
171
128
175
73
135
8
150
112
148
65
38
102
7
173
138
185
101
74
131
126
109
105
159
139
130
116
166
53
70
17
167
143
163
33
51
125
90
87
11
169
14
46
118
157
104
66
35
178
34
69
40
60
170
146
180
91
13
137
132
127
18
115
158
161
21
83
37
41
110
24
93
12
149
82
81
136
95
181
56
62
113
28
174
134
189
27
29
10
142
129
77
47
55
97
22
84
59
15
145
176
92
2
85
42
30
3
9
71
6
23
86
45
50
151
107
26
54
114
57
16
20
36
63
31
49
43
48
172
155

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
58
1 1.29
10 -0.42
11 -0.73
12 0.27
13 0.27
14 0.14
15 0.14
16 -0.28
17 0.27
18 -0.06
19 0.18
2 -0.19
20 0.03
21 0.03
22 0.05
23 -0.3
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.19
30 -0.15
31 -0.15
32 0.19
33 0.19
34 -0.01
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.09
4 -0.65
40 0.54
41 0.5
42 -0.2
43 -0.18
5 -0.65
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.37
7 -0.81
72 0.18
8 0.58
9 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 11 donor
1 4 acceptor
1 43 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 cation
5 8 9 10 22 23 rings
6 20 24 26 28 30 32 rings
6 21 25 27 29 31 33 rings
6 34 35 36 37 38 39 rings
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
09405F6800000001

> <PUBCHEM_MMFF94_ENERGY>
103.183

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.84

> <PUBCHEM_SHAPE_FINGERPRINT>
10462674 296 17263020541214922550
10794284 68 17474097079193725480
10842077 115 17702666712633021458
11285246 1 18053940938523136431
12422481 6 18042104510400954491
14747282 125 18343302548245536167
15297060 5 18194709002254557677
15320294 125 17678149707735015449
15328829 1 17240481451195174852
15406563 185 18272101516777933438
15968369 26 18044924676401727117
161222 619 17844796161102564888
17627616 140 18116730529816992167
17809404 112 17200808975056234243
20764821 26 18336817590241789751
24941158 1 17060339626378597534
25223398 141 18188768336718982604
354706 35 17258485077857607311
45266715 3 18198036206466274621
4756261 7 17043144633940724161
508180 173 18196951980179439250
5265222 85 18045249199993888581
56611832 157 17107404346239106388
613672 6 18053377992584704535
9961470 85 18193538005580918777

> <PUBCHEM_SHAPE_MULTIPOLES>
831.71
13.22
6.94
3.94
9.44
6.41
-0.57
-4.12
1.1
3.19
0.96
-10.98
-1
2.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1782.642

> <PUBCHEM_SHAPE_VOLUME>
463.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
