60481542
  -OEChem-04192412053D

 61 64  0     1  0  0  0  0  0999 V2000
   -3.6476   -0.9264   -1.4637 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -2.0552   -2.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -0.1125   -2.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411   -2.0222    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -1.4303    0.0112 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.6811    0.2933   -0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290    0.1365   -0.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    0.2452    0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   -0.4482    0.7756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5636   -0.6103    2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -2.0154    2.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570   -2.1450    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -0.8510    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242    0.1463   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5070    0.7680    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150   -0.6891   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8859    1.2055    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008   -0.2054   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    0.2817    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.2572    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    1.5020   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945   -0.3629   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671    0.5454   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -0.9172   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    1.4684    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -0.9295    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    1.4561    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    2.3483   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2008    0.4835   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9370    1.8391    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0128    2.7442    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113    0.5809    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497    0.1154    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -0.4689    2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -2.7525    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065   -2.1594    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -3.1928    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394   -1.6872    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459    1.6189    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111   -0.0376    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -1.6527   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7118   -0.8449   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    2.1165   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5014    1.4592    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776   -1.0062   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943    0.6603   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    1.1520    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    1.9246   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4254   -1.4139   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961    0.7656    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    1.4322   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3609   -0.2657   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860   -1.8615   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    2.4150    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259   -1.8954    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    2.3888    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497    3.4033   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1872    0.0755    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5667    3.1683   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7148    2.2059    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5958    3.5644    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 48  1  0  0  0  0
 22 29  2  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60481542

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.45
12 0.36
13 0.57
14 -0.01
15 0.37
16 0.37
17 0.27
18 0.27
19 0.1
2 -0.65
20 0.12
21 -0.15
22 -0.15
23 0.27
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 -0.14
31 0.14
4 -0.57
47 0.37
48 0.15
49 0.15
5 -0.85
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.84
7 -0.81
8 -0.55
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 7 cation
1 8 donor
5 5 9 10 11 12 rings
6 14 21 22 28 29 30 rings
6 19 20 24 25 26 27 rings
6 6 7 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039AE00600000001

> <PUBCHEM_MMFF94_ENERGY>
86.5093

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14634869742866337106
10165383 225 17894910712117893825
10190206 1 13973414479496197731
10391435 84 16343692266894761302
106641 1 12685096981638745845
11135609 99 8646187269868790273
11135926 11 17603575323244887586
11315181 36 16558752351134701611
11411753 29 18117850016852190265
11578821 258 17969791972508164212
12082328 90 18408602586636547519
12104220 1 17821727230900049237
12539745 222 17458923634024679049
13692115 27 16155693491185581595
13914758 101 18201717349261660392
14251764 18 17821442465149883282
14294032 229 17822853061966609388
14856354 85 17458626743651141567
15064986 266 18270398425323256079
15183329 4 18410568474713691634
15461852 350 18272933864154345614
15604295 49 18200867483083751360
1577012 14 18336538331641789851
19303781 99 10014419514062792945
21033648 29 18336819900854755792
21095123 145 8790881896282206896
21360443 89 8502361209768350441
21756936 100 18260264141024479043
21927370 108 16806174410111435523
22224240 67 8718827592047120964
23198884 109 18335698339207649595
23389318 12 12463278237829587832
23559900 14 15840972481957886675
3633792 109 17561085778652202866
4073 2 18113901597814608178
4098825 35 18272646870329217277
4325135 7 11743840274356742152
44280117 145 18191590958771220214
44802255 64 17917989456837185071
4516262 110 18116424848926574061
504579 68 16845574214821855010
5385378 56 17822286830066972882
57527295 17 18410000044883908235
5969126 39 13039189191385294315
59755656 520 17822006506758415915
6126387 218 18131063840864158464
6691757 9 16588025740750598763
9953998 17 8142089780029894287

> <PUBCHEM_SHAPE_MULTIPOLES>
604.28
27.68
2.19
1.58
41.48
0.24
-0.06
14.02
-4.94
-4.74
0.48
-1.36
-0.76
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1273.115

> <PUBCHEM_SHAPE_VOLUME>
340.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$