46374095
  -OEChem-04182400403D

 76 80  0     1  0  0  0  0  0999 V2000
    3.5545   -1.7251   -0.5223 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    5.2612    1.9230 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -2.9550    2.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    1.5051   -2.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6900   -0.8799    0.3985 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5773   -0.6814    2.2000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    0.2942   -1.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199   -1.2362   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -1.8934   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730    0.0125   -1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061   -2.2110   -2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254   -0.3070   -3.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -0.9727   -3.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897    0.3621    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1126   -0.7627    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    0.5241    2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -0.5783    2.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -1.8783    2.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -1.8136    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -0.7282   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -0.8249    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -1.6708    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -2.7349    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    1.0745   -1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -2.6666    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153    0.6263   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -0.0846   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    2.1909   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.5649   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    2.6279   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    2.7910    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211    0.0193   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    3.6650    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746    3.8281    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    4.2651    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226    0.1543    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129   -0.6332   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161   -0.3630    1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2062   -1.1504   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078   -1.0154    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2739   -1.9788   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -1.2529   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879   -2.8208   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767    0.4431   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    0.8061   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979   -2.6220   -2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097   -2.9860   -3.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    0.6129   -3.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183   -0.9705   -3.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -0.2559   -3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -1.2494   -4.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5531    1.2469    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    0.4181    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6101    0.0677    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6442   -1.6872    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590   -0.6296    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6805    0.5954    2.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289    1.4865    2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -1.5467    2.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -0.3593    3.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.1934    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -0.1496    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -3.5129    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373    0.4049   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    1.5266   -2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -3.4061    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    1.6009   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    2.1674   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597    2.4962    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    4.0041    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    4.2976    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376    0.6606    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7922   -0.7457   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -0.2579    2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9007   -1.6584   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4370   -1.4182    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 35  1  0  0  0  0
  3 18  2  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 61  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 13  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 16  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 17  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 62  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 23 63  1  0  0  0  0
 24 28  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 67  1  0  0  0  0
 30 33  1  0  0  0  0
 30 68  1  0  0  0  0
 31 34  2  0  0  0  0
 31 69  1  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 33 70  1  0  0  0  0
 34 35  1  0  0  0  0
 34 71  1  0  0  0  0
 36 38  1  0  0  0  0
 36 72  1  0  0  0  0
 37 39  2  0  0  0  0
 37 73  1  0  0  0  0
 38 40  2  0  0  0  0
 38 74  1  0  0  0  0
 39 40  1  0  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46374095

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.2
14 0.27
15 0.27
17 0.3
18 0.54
19 0.09
2 -0.19
20 0.12
21 -0.15
22 0.1
23 -0.15
24 0.44
25 -0.15
26 0.62
27 0.12
28 -0.14
29 -0.18
3 -0.57
30 -0.15
31 -0.15
32 0.03
33 -0.15
34 -0.15
35 0.19
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.57
40 -0.15
5 -0.81
6 -0.73
61 0.37
62 0.15
63 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.48
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
6 1 7 20 22 26 27 rings
6 19 20 21 22 23 25 rings
6 28 30 31 33 34 35 rings
6 32 36 37 38 39 40 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
02C39CCF00000002

> <PUBCHEM_MMFF94_ENERGY>
110.1609

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17312821564261016511
11135926 11 17968093071758645351
11456790 92 17970376843683617937
11513181 2 18051989025651757423
12788726 201 18338509746857333455
14040221 97 17462013369179374852
14040222 275 18341910610418177364
14068700 675 18409727383222040036
14279260 333 18334854978870835774
15274700 242 18262232206213199867
16067689 68 16916792817195585198
22223350 30 17899990618392842554
24893992 56 17895768404281404643
27425 322 13682692583398382291
3383291 50 18334856121943884434
392239 28 18339657645961797848
57527295 17 18043226013231931023
6086070 43 18261669397545514426
6376802 137 18343017800561391088

> <PUBCHEM_SHAPE_MULTIPOLES>
793.08
18.73
4.2
3.05
26.81
6.21
-0.92
-9.01
-3.5
-2.55
2.38
-5.11
-1.22
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1691.286

> <PUBCHEM_SHAPE_VOLUME>
443.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$