650573
  -OEChem-04182406403D

 71 74  0     1  0  0  0  0  0999 V2000
    5.4040    1.3520    1.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -1.9191   -0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329    2.0542   -1.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6249    0.3834   -0.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024   -0.9869    0.5290 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    1.8154    0.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -1.1697    1.4961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -0.3715    0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -2.3209    1.9807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -2.2959    1.6682 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -1.4113   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -0.7688   -1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065   -2.9384   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -1.2419   -3.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880   -3.4078   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    3.0968   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -2.7643   -3.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    4.2374    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    3.4311   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395   -0.2413    1.6194 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8136    4.4956    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    4.0164   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    1.0401    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.2920    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202   -1.0684    2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.8063    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -1.1193    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -0.7317    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    0.4850   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939   -1.5702    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970    0.8632   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457   -1.1919    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3973    0.0248   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594    2.8524   -1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6969   -0.5301   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -1.0791   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -0.9854   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    0.3214   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -3.3695    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -3.3655   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    3.0869   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690   -0.8678   -2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -0.8163   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -4.4988   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343   -3.1583   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -3.1282   -3.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -3.0695   -3.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    4.0138    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482    5.1334    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    2.5698   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    4.1969   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    0.0558    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    3.9231    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    5.5529    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    4.8325   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    3.2510   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    1.4952    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -2.0269    2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -0.5382    3.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827   -1.2798    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    0.2850    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -1.2548    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    1.1114   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060   -2.5241    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546   -1.8925    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683    3.1730   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016    2.3527   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518    3.7604   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5303   -1.4826   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8966   -0.6629    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5965   -0.0853   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 24  2  0  0  0  0
  3 31  1  0  0  0  0
  3 34  1  0  0  0  0
  4 33  1  0  0  0  0
  4 35  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 24 26  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 63  1  0  0  0  0
 30 32  2  0  0  0  0
 30 64  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
650573

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.23
11 0.3
16 0.3
2 -0.57
20 0.36
23 0.57
24 0.57
26 0.32
27 0.46
28 0.05
29 -0.15
3 -0.36
30 -0.15
31 0.08
32 -0.15
33 0.08
34 0.28
35 0.28
4 -0.36
5 -0.66
57 0.37
6 -0.73
63 0.15
64 0.15
65 0.15
7 0.58
8 -0.71
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 8 10 27 cation
5 16 18 19 21 22 rings
5 7 8 9 10 27 rings
6 11 12 13 14 15 17 rings
6 28 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0009ED4D00000001

> <PUBCHEM_MMFF94_ENERGY>
91.6148

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10556698 54 18045759244809481973
10864689 126 17757261588279050981
1200032 147 14057298514485362270
12596602 18 13190353357080808221
14347329 18 17168440258919484047
14537116 161 18335704893338618029
15082195 135 18343310291981094090
15264996 44 18410864277696547813
16067689 134 17833827171850000789
16067689 302 18192993941184585039
16988056 13 18411709794202311532
20715895 44 18335133245496050361
21315764 268 17968081024459925169
21857420 4 18336275565812224748
21860390 5 18411422851710971484
21968339 14 18341907332983330572
23516275 100 18116143549464528253
23559900 14 18341062873298243458
25223398 141 16662030444810275756
3044373 193 18343866641044541935
3298306 158 18050007984839627057
34797466 226 18342454855340436219
376196 1 17977662344846539096
4066623 53 18263651671782755486
437795 70 17981620272804628436
46194498 28 18413386557939922335
5081480 168 18125754273074377004
508180 173 18188502254493662697
5109719 28 18334579083668105091
513532 50 18410016567738588092
5223283 242 18268444438130347355
5951187 136 18260546766430186498
60123966 16 18412829113797120366

> <PUBCHEM_SHAPE_MULTIPOLES>
666.92
18.08
5.12
2.34
38.57
6.14
0.85
-3.52
6.04
-7.9
1.4
-3.37
-1.58
4.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1402.508

> <PUBCHEM_SHAPE_VOLUME>
376

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$