17748019
  -OEChem-10101915553D

 40 42  0     0  0  0  0  0  0999 V2000
   -0.9367   -2.7427    0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -3.4658    0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    2.2119    0.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    1.1368    0.1156 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    3.4721    0.6947 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790   -1.1647   -1.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    1.1601    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    1.4192   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999   -0.1503    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -1.2017    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654    0.3678   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032   -0.9427   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083    2.8126   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    2.2768    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    1.2348    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    0.0153   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -2.5681    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    2.4006    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    3.4985    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -1.1250    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732   -0.0558   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821   -2.2851    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -2.2534   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -4.0515    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -0.3633    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296    0.5517   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    3.1245    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919   -1.7507   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    3.4070   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    3.2921   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550    2.8302   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    2.4686    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    4.4586    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -1.1273    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    0.7955   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -3.1856    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -3.1321   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -4.0447    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -4.7878   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -4.3081    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  2  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17748019

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.09
11 -0.15
12 -0.15
13 0.14
14 0.72
15 0.31
17 0.63
18 -0.15
19 0.16
2 -0.57
20 -0.15
21 0.16
22 -0.15
23 0.16
24 0.28
25 0.15
26 0.15
27 0.4
28 0.15
3 -0.6
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.62
5 -0.62
6 -0.62
7 0.1
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
4 3 4 5 14 cation
6 4 5 14 15 18 19 rings
6 6 16 20 21 22 23 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
010ED03300000001

> <PUBCHEM_MMFF94_ENERGY>
85.7711

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 17832419074492835465
10693767 8 17841123608093324599
107951 10 17096944472864177073
1100329 8 18266736892166245353
11458722 379 18266741281533378303
12363563 72 18059297561050874356
12553582 1 18269284469334938920
12633257 1 18270408191514014201
12788726 201 18052823538028829224
12839892 36 17836345422247826112
13122387 1 18410292536066363874
13140716 1 18341052921811422465
13533116 47 18129943520082805881
14223421 5 18194963182376179877
14251757 17 18410852200311281571
14251757 5 18336838480914894118
14790565 3 17835811793683148033
14866123 147 17767691550973676905
14916288 52 18411985796810314574
14931854 50 18336547110096481878
15420108 30 16693028813372306961
15635459 17 18050852418095579074
16752209 62 18049717413100928344
17093844 170 18196082249554700082
17859628 97 18120655730350853673
17921350 177 18059022803624561358
19591789 44 18409164399151037881
19930381 70 18338510833837766651
20775438 99 17624094542402624599
21279426 13 18336534020038398783
221357 26 18410855473430120135
221490 88 18339929336949720880
22440779 20 17318499497402845241
23559900 14 18340479062556737960
238918 7 17623283188888891776
3004659 81 18116434739687669502
3027735 51 17691680091499730157
314173 41 18412550907417083508
3298306 158 18120079594905823717
4280585 95 18337950096288011104
463206 1 18194118512633198010
474144 1 17461994371742159930
5309563 4 17255399847903721091
6433294 58 18267020746465270946
6823239 73 18341611555617597184
9709674 26 18340199812388534061

> <PUBCHEM_SHAPE_MULTIPOLES>
462.25
8.64
5.13
0.98
0.96
1.1
0.2
1.99
3.17
-0.42
-1.5
0.41
0.01
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.072

> <PUBCHEM_SHAPE_VOLUME>
249.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$