60192560
  -OEChem-04262419243D

 66 70  0     1  0  0  0  0  0999 V2000
   -0.1263    3.8120    2.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    4.3033    0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -1.0350   -1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7226   -1.7736    0.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    2.7416    0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    1.1002   -1.0698 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -0.0446   -0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    1.5430   -0.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0073    2.3429   -0.7468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5340    3.3357    0.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2105    1.2265   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    1.6185   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116    3.1351    1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    3.2243    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    2.2692   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447    2.3399   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    0.2405   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -0.0815   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    1.6835   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -0.4159   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912    0.3056   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3776   -1.6249    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4229   -2.4093    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5788   -2.7171   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7210   -3.7314    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8241   -3.9307   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404   -0.3669   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -1.1347   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0906   -0.9321    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6847   -0.9149    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -2.4270   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571   -1.9875    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -3.4995    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323   -3.2798    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4556   -2.9156    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    0.7300    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    2.8256   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    4.3827    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.3088   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    2.0288   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    2.0798    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    3.5530    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    2.8266   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    1.9245    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    3.4134   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -0.3628   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    3.6776    3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856    2.2598   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039   -1.4913   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424    0.8660   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1883   -0.8894    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9594   -1.8863    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4672   -2.6131    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6458   -2.9634   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2356   -2.4359   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1779   -4.5595    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6671   -3.6829    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8204   -3.9836   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3395   -4.8629   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    0.0899    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -2.6553   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -4.5050    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760   -4.1575    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821   -3.3869    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6254   -3.6252    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4394   -2.5620    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 47  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  2  0  0  0  0
 17 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 29  3  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192560

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.68
10 0.22
11 0.3
12 -0.11
13 0.28
14 0.57
15 0.36
16 -0.15
17 -0.15
18 0.69
19 -0.15
2 -0.57
20 -0.15
21 0.07
22 0.2
27 -0.07
28 0.12
29 -0.2
3 -0.57
30 -0.15
31 -0.15
32 0.08
33 -0.15
34 -0.15
35 0.28
4 -0.36
45 0.15
46 0.15
47 0.4
48 0.15
49 0.15
5 -0.51
50 0.37
6 -0.66
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.55
8 0.22
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
4 5 8 9 10 rings
5 22 23 24 25 26 rings
6 12 16 17 19 20 21 rings
6 28 30 31 32 33 34 rings
6 5 6 8 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0396773000000002

> <PUBCHEM_MMFF94_ENERGY>
105.1698

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.129

> <PUBCHEM_SHAPE_FINGERPRINT>
10100884 174 18261390023520643610
10883706 17 18113623403760557091
10952577 141 9078820918843173050
11409948 8 18341038697913115754
117089 54 18410579465809925883
11828532 37 18115316690475259179
11963148 33 17981041135494086751
1200032 147 10664100047792033476
12013929 94 18408887326932588950
13008946 335 17483671578797655280
13560911 43 18341899601567541116
13782708 43 18337112358711682029
14359421 15 17530960281307397699
14725015 67 18408603673621741919
15152005 304 18338529551068781831
15183329 4 7853272286597382876
15347591 1 18408323289546463925
15510800 12 18261110798583465139
15803439 3 14201404888929709449
15950262 2 11024104348297812237
16990366 60 18409167722669702282
16993427 108 18413383224649941051
19303781 99 18337379509170744247
19841028 212 18410014350912802105
2026 5 18040713632524494019
20691028 202 9799393513041793782
20721686 146 10231759985243784547
208703 8 18335697235000628039
21344244 78 16702032993248830929
21585483 132 17894904088545789562
21987483 16 18335133199348415698
22002106 203 18410565223719737663
22899556 10 17260739067931807000
23569914 152 10665786600842183770
23569943 247 18410295835630240043
2747138 104 17917153793223501214
3383291 50 18334859398434693275
3711267 37 11455883711013657642
393628 194 10159691383658662779
406291 66 18333732407495101383
4169191 19 9295299326972583183
439807 62 18334581248278640431
4760202 70 17968388879885638286
50009960 94 18341610447711824607
5104073 3 17917717889844422673
5718773 13 18408042918501941767
6201320 82 9439128705790642663
6691757 9 16128360581053076389
9962374 69 18337105764992767038

> <PUBCHEM_SHAPE_MULTIPOLES>
681.86
28.96
6.03
1.43
5.45
0.42
-0.45
-50.53
-7.47
0.13
-2.46
-0.26
0.53
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1467.802

> <PUBCHEM_SHAPE_VOLUME>
372

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$