55311989
  -OEChem-04192421393D

 61 64  0     0  0  0  0  0  0999 V2000
    0.4507    0.8474    1.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    1.2507   -1.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0385   -0.2579   -0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    0.5965    0.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472   -1.3914    0.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -0.7280   -0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -2.4002    1.3174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -2.4167    1.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -0.1151    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -1.1838    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    1.7800    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    0.2218    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454   -1.9060   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    3.0280    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941   -1.0253    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.4200   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938   -3.0589   -0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    3.4485   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    3.7670    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -2.0869   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480   -3.7260   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.6078   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    4.9262    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -1.4065    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538   -3.2399   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    5.3466   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -1.1096    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.0632   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0723   -1.8665    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.2264   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7301   -0.5305   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4083   -1.5769    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    2.5413   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0132   -1.0788   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    0.6048   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -0.5816   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -0.7308    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -1.9146    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    1.6434    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    1.8837    2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -0.8723   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.8990    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365   -0.5213    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -3.4455   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    2.8905   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    3.4601    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6220   -1.7081   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -4.6235   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    4.9367   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    5.5028    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9966   -3.7591   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    6.2498   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101    0.5431   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -2.6878    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1424   -2.2062    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4359    3.2472   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688    2.8694   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0153    2.5313   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9341   -2.1235   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9777   -0.9720    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9970   -0.7217   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 30  1  0  0  0  0
  2 33  1  0  0  0  0
  3 31  1  0  0  0  0
  3 34  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 25  2  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  2  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  2  0  0  0  0
 29 54  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55311989

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.57
10 0.14
11 0.44
12 0.57
13 -0.14
14 -0.14
15 0.32
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.46
25 -0.15
26 -0.15
27 0.05
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 0.08
32 -0.15
33 0.28
34 0.28
4 -0.66
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.58
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.71
7 -0.42
8 -0.23
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 6 8 24 cation
5 5 6 7 8 24 rings
6 13 16 17 20 21 25 rings
6 14 18 19 22 23 26 rings
6 27 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
1

> <PUBCHEM_CONFORMER_ID>
034BFE7500000001

> <PUBCHEM_MMFF94_ENERGY>
102.4584

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18192431003087983019
10554248 39 18270390711403477119
10763959 59 18409444795521407313
10815517 723 17983588411545935088
10985338 8 17757258650764403576
11115154 58 18262246521296888600
11374522 175 18411700946348726694
11386260 185 18337663200414032253
11411753 29 17968675916180014739
117089 54 18340487768392195828
11720765 8 18343864446422339952
13383665 225 17535197957796959871
13540713 4 17898301738173006251
13617811 41 18410856522003988250
14040222 275 18339943544321585445
15183329 4 18262237720482066666
15198563 99 18194414303711502100
15320294 125 16558742391047650815
15419008 47 18187926144828635461
15439362 3 18122064462824133832
15979999 66 18410296896101598468
16988056 13 18409728491592601260
18365409 1 17760378695322926308
21133410 127 17752196455826977637
21133410 58 18412262848293600974
21365058 113 18409453566098002580
22224240 67 8070017865948983330
23559900 14 18342172319137564818
23576562 1 18339918307247261535
24771750 20 18192725663945945822
249057 25 17632590361539251907
255183 451 18341898476613079396
3044373 193 18342740766781071359
3103668 31 18118966884580491476
4066623 53 18334862693233577476
4144715 1 18188495795126197531
437815 12 18410576150200187934
44317340 157 18199185268989163323
4625314 4 18410849993943575991
508180 173 18334295327330855577
58902169 19 18059849593477023863
9831232 110 18411984688688484830

> <PUBCHEM_SHAPE_MULTIPOLES>
657.19
23.32
6.5
1.38
29.36
10.21
0.08
-18.83
9.68
-13.29
1.75
-0.26
-0.04
3.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1407.247

> <PUBCHEM_SHAPE_VOLUME>
362.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$