17373321
  -OEChem-04252406223D

 35 36  0     0  0  0  0  0  0999 V2000
   -3.3717   -2.6751   -0.4873 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    0.3461    0.4095 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -2.2978    1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -0.2347   -0.4420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -2.1329   -0.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -1.3122   -0.6578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    0.5501   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    1.9411   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983    0.8469    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    2.7439    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    2.0657    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -1.6193   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -1.4633    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -0.5644    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    0.7210   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    1.3263   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.8927    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    2.6514   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    0.0327   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632    2.3839   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101    1.9460   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133    0.0067    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    1.1126    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    2.7184    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    3.7946    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    1.7570    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    2.7416    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680    0.2674   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -3.1298   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -0.6695   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.1918   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -1.7982    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    3.1593   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.5552   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    3.2972   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17373321

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.38
12 0.5
13 0.72
14 -0.09
15 -0.15
16 -0.14
17 -0.11
18 0.18
2 -0.08
28 0.37
29 0.37
3 -0.57
30 0.37
31 0.15
32 0.15
4 -0.73
5 -0.43
6 -0.43
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
5 2 14 15 16 17 rings
5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0109188900000001

> <PUBCHEM_MMFF94_ENERGY>
27.8618

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.093

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411976992253997549
10646746 165 18131063853537810312
10670039 82 18265342883738428036
10708813 3 18262522614437445884
11615756 256 18272376325801681733
11725454 13 16519608423727626949
12788726 201 18270379682107465039
12978246 48 18410296869683474208
13583140 156 17604994711030180795
14123250 116 18410859896940330489
14123260 362 18272934903473082137
14251751 93 18410854360700936698
14787075 74 17610337521324085227
14957384 54 17970616399035713229
15342168 16 18056770836539376305
1741750 31 18272931592090479899
17834072 32 18267583494761314925
20261772 1 18334861597610338044
20510252 161 18340768255710920759
20539926 19 18412831256959349260
20621476 13 16463042788899856413
21524375 3 18343297033538611095
21652331 79 18337674221289186999
21864079 5 18126568916559087513
22182937 141 18271813406155585857
22749437 52 18270112414117197593
235170 7 14188992467577166640
23557571 272 18059020599968766775
27216 239 18335426721122991097
38570 142 17897474837590150100
474 4 18259702302787157346
5048184 11 18339645546695805657
7097593 13 17971461906124056978
8199 26 18410857685216815228

> <PUBCHEM_SHAPE_MULTIPOLES>
357.32
9.66
3.42
1.12
5.87
0.23
0.23
3.9
0.24
-2.32
-0.2
-0.4
0.27
-1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
712.506

> <PUBCHEM_SHAPE_VOLUME>
213.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$