53383252
  -OEChem-05072417283D

 66 71  0     1  0  0  0  0  0999 V2000
   -0.2814    1.4487   -2.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    3.5945    0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -4.3424    2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -0.7790   -1.6536 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    2.2272    0.2581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824    1.7243    0.4538 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211   -1.8904    1.7009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -1.3246   -2.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.5913   -2.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -1.8079   -3.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -3.7148   -2.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -3.1952   -2.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094    0.8606    0.0460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2190    0.5664   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    0.7200    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306    3.2862    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    2.9870    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -0.6215    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    2.4935    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    4.5944   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    1.3503    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470    3.9936   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -1.2794    1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324   -1.2140    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    5.5869   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    5.2877   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    0.8136   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    0.7990    2.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748   -2.5297    2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096   -2.4644    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390   -0.2788    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308   -3.1222    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352   -0.2872    2.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -0.8437    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269   -0.8387   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553   -1.9173   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654   -2.4014    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -4.8900    1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544   -0.5545   -3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -2.5449   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -2.7713   -3.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -1.8987   -4.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638   -1.1433   -3.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -3.9524   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -4.6302   -3.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -3.8609   -3.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -3.1295   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -1.4283   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    0.1533    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    4.8770   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    3.7712   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -0.8269    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874   -0.7129   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664    6.5918   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    6.0586   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    1.2454   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    1.2032    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -3.0368    3.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -2.8675    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -0.7013    3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983   -0.4376   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1707   -2.3627   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932   -3.2430    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777   -4.2700    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -5.0751    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202   -5.8619    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  2  0  0  0  0
  3 32  1  0  0  0  0
  3 38  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 48  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  7 34  1  0  0  0  0
  7 37  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 49  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 50  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 23 29  1  0  0  0  0
 23 52  1  0  0  0  0
 24 30  2  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 31  1  0  0  0  0
 27 56  1  0  0  0  0
 28 33  2  0  0  0  0
 28 57  1  0  0  0  0
 29 32  2  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 30 59  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
 35 36  2  0  0  0  0
 35 61  1  0  0  0  0
 36 37  1  0  0  0  0
 36 62  1  0  0  0  0
 37 63  1  0  0  0  0
 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383252

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.57
13 0.42
14 0.57
15 0.3
16 0.12
17 0.18
18 0.09
19 0.54
2 -0.57
20 -0.15
21 0.09
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 -0.15
32 0.08
33 -0.15
34 0.31
35 -0.15
36 -0.15
37 0.16
38 0.28
4 -0.73
48 0.37
5 -0.48
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.63
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.62
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
5 8 9 10 11 12 rings
6 16 17 20 22 25 26 rings
6 18 23 24 29 30 32 rings
6 21 27 28 31 33 34 rings
6 5 6 13 15 16 17 rings
6 7 31 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
5

> <PUBCHEM_CONFORMER_ID>
032E905400000001

> <PUBCHEM_MMFF94_ENERGY>
136.958

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.963

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17686609148209781570
107951 10 17905042556489650440
11421498 54 17973177393893606852
11763715 3 17970935429259155915
12156800 1 16958496137141463162
12422481 6 17774174512355544283
12597179 24 17839177411739150413
13583140 156 17541931435967263623
13785724 45 18193009312139315115
15324884 4 18059569145139674512
15444296 8 18263945304920772595
15775530 1 17912666608803023093
20587220 17 17398946563288959015
21133665 82 17549251537999080386
3298306 158 17554876686219245644
376196 1 17624114024057500944
469060 322 18059560412833423903
508706 21 18268999687054614422
613672 6 18120069917890916339
6669772 16 17620753886642603069

> <PUBCHEM_SHAPE_MULTIPOLES>
744.49
8.74
7.69
3.14
11.49
3.84
-2.16
-6.12
4.56
-11.81
-0.31
0.02
-4.3
3.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1653.723

> <PUBCHEM_SHAPE_VOLUME>
394.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$