69608702
  -OEChem-04252405183D

 48 49  0     0  0  0  0  0  0999 V2000
   -0.5939   -2.1818   -0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -0.2696   -0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361   -2.2601   -0.9522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    0.1595    1.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    1.0411   -1.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834    0.6873    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340    1.0601    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090   -0.5687    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    2.3014   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -0.9951    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -1.8817   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -0.5026    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228    2.6542   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -1.7835   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -2.2760   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -0.8968    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -1.4869   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    0.3393    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732    0.7581    1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576    1.6128   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769    1.5043    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874    0.5845    2.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173    2.4001   -2.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    1.5288    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    0.5299   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361    1.2421    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906    0.2180    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -0.4022    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976   -1.3988    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340    3.1521   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    2.1296   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -2.2703   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.1840    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6740    2.8620    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8145    3.5451   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1898    1.8355   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -2.9662   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -0.5203    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217   -3.0462   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5519    1.9742    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -3.2011   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -1.9233   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349    0.0886    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -0.0293    3.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956    1.5565    2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012    3.4410   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630    2.3951   -2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387    1.9721   -2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  1 39  1  0  0  0  0
  2 17  2  3  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5 18  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69608702

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.55
10 -0.14
11 -0.15
12 -0.15
14 0.1
15 -0.15
16 -0.15
17 0.55
18 0.8
19 0.17
2 -0.63
20 0.17
21 -0.15
22 0.14
23 0.14
3 -0.85
32 0.15
33 0.15
37 0.15
38 0.15
39 0.4
4 -0.62
40 0.15
41 0.4
42 0.4
5 -0.62
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 13 hydrophobe
1 3 donor
1 4 acceptor
4 1 2 3 17 cation
4 2 4 5 18 cation
4 6 7 8 9 hydrophobe
6 10 11 12 14 15 16 rings
6 4 5 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
13

> <PUBCHEM_CONFORMER_ID>
042624FE00000001

> <PUBCHEM_MMFF94_ENERGY>
62.5849

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.766

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113621191967944080
10554248 39 18129933482612711182
12390115 104 18131072661904382603
12403259 118 17385733456825965087
12523318 42 17095537171306206801
12596602 18 17240481373289476768
13583140 156 17822570504799804411
13668630 136 12031789163079552648
13911987 19 18271794680541598821
14123256 34 9007063487379462000
15081414 286 18271812272221195352
15183329 4 14117525311467528760
15188451 53 14634875275053363587
15519825 34 16153999065539460257
1577012 14 18336823187322141432
15778101 99 18341053012448652010
1768 4 18340496650490013624
17870717 6 12751227087665200409
190975 80 11746935426329133956
19427546 20 18270956980850114870
20281389 69 18334011679611927514
21033648 29 18115029576775349903
21033650 10 14692303810785965123
21315764 119 13254803412617176025
21637258 2 10375881753900380266
21756936 100 18114178691929899618
23559900 14 17774437175607756774
25122255 55 10519982699052637276
25269216 80 16128368312089498637
270888 7 18409162221460213484
2838139 119 17560510716622059874
2916195 48 18113900442040838459
312425 54 15647331883957156232
465052 167 8430311364441514920
5104073 3 16733257954897931168
636775 72 17978784942573026528
6712543 237 14996269306622514240
7808743 9 18410568505058336410
9689198 14 18113623396103999984

> <PUBCHEM_SHAPE_MULTIPOLES>
448.42
20.32
2.91
1.53
23.58
0.3
0.29
22.38
2.14
2.38
-1.4
-3.17
0.42
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.011

> <PUBCHEM_SHAPE_VOLUME>
252.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$