60469498
  -OEChem-04232407303D

 55 57  0     0  0  0  0  0  0999 V2000
   -3.7840   -2.4794   -0.6438 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636   -1.8643   -0.1674 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    3.5245   -0.4513 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358   -3.2485    0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -2.7935   -2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    0.5809    0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -2.4203   -0.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -1.5776    0.8344 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.8924    0.4693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -2.2326    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -1.5257   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -2.4736    1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -1.7802   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -1.7893    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257   -0.7817   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -0.5461    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273   -0.3290    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    0.1077   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181    1.9024   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735    1.0131    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    1.4496   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883    3.3373    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113    4.1863    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -0.0262    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858    5.6536    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2358   -0.5448   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    1.3484    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857    2.2044   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    0.3113   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0424    1.6858   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919   -1.2190    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -2.9490    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -1.7286   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988   -0.4740   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -2.2921    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -3.5237    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -2.8014   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -1.0914   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.9101    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304   -2.6905    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8536   -1.0028    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -0.2216   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    1.3542    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882    2.1331   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6550    3.7376   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314    3.4242    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853   -1.8773    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    3.8119    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641    4.0973   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    6.0692   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067    5.7834    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290    6.2322    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111    1.8257    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2459   -0.0927   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8453    2.3526   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 28  1  0  0  0  0
  6 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60469498

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.45
10 0.36
11 0.36
12 0.27
13 0.27
14 0.33
15 -0.01
16 0.57
17 -0.15
18 -0.15
19 -0.14
2 -0.19
20 -0.15
21 -0.15
22 0.14
24 0.12
26 0.19
27 -0.15
28 0.19
29 -0.15
3 -0.19
30 -0.15
4 -0.65
41 0.15
42 0.15
43 0.15
44 0.15
47 0.37
5 -0.65
53 0.15
54 0.15
55 0.15
6 -0.57
7 -0.85
8 -0.81
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 25 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 cation
1 9 donor
6 15 17 18 19 20 21 rings
6 24 26 27 28 29 30 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039AB0FA00000001

> <PUBCHEM_MMFF94_ENERGY>
56.155

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.688

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 2 18335147457585725516
10670039 82 18337102470794873283
10917259 128 18339907252898175760
10917259 69 18195249906757779856
11101153 10 18192429903675841503
11477941 20 17985531489426115279
11761917 142 18341320150624829488
12013929 29 18410581661050190076
12107183 9 18047177558173053507
12390115 104 18186800279250395023
13167372 99 18407758149638697234
13690498 29 17844239855416285775
13782708 43 9511468814576893134
14202776 33 18200871902287964343
14251764 75 18123756344820922609
14347329 18 18411692171407995544
14664723 55 18338803295177628037
14790565 3 18408886256704997434
15064981 113 17773862130566689239
15183329 4 18272652372420018582
15198563 99 18057582418344726351
15419008 42 17702390559252380982
155225 6 17907581325045398049
15604295 49 18127408076725160368
15876981 60 18336828718665272983
16120349 67 17986958457903201201
16992727 255 18270121206400887520
17913733 40 15357687587839748568
18927931 339 13973698272748275943
19053607 189 17907846320079496585
20691028 202 18338511924791426689
21223535 225 18408882949991759756
21774942 28 18411133637714935368
22956985 138 8140638390100900671
23516275 100 17693355043047298457
2838139 119 18411138022032298330
38570 142 18187930517084639434
397830 11 7853566878088295790
4098825 35 18412830196261234874
4144715 1 18336276699235470066
50677037 204 18263075664444049780
5104073 3 17313094276993053130
531348 171 18272649056162525566
57724786 102 17977096869557790083
6328613 192 18408321069020808884
636775 72 18263924513870699024
7808743 9 18340200796415956539
9982175 49 17822305612059659604

> <PUBCHEM_SHAPE_MULTIPOLES>
574.14
19.83
5.46
1.32
31.2
6.8
-0.13
14.36
-3.61
-9.24
0.79
-1.17
-0.66
-2.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1194.669

> <PUBCHEM_SHAPE_VOLUME>
329

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$