44422950
  -OEChem-04242420353D

 67 70  0     1  0  0  0  0  0999 V2000
    3.4701   -2.8770   -0.1559 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.4623   -0.8157    1.6945 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3427   -3.0251   -1.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    3.3503    0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -1.3651   -3.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    3.4446   -1.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    0.4274   -2.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    2.4459   -2.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -2.7861   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048    0.7862    1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628   -1.3947    0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679   -0.7958   -1.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    4.1657   -1.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -3.7673    1.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -1.1628    3.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -3.3847   -0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713   -1.3314    1.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072   -1.8082   -0.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    2.9652    0.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574   -1.2462    1.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912    3.1132    0.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -1.7099    3.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    2.0329    1.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -1.2516   -2.5379 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9907    2.3123   -0.8561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2502   -0.6632   -1.7037 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5051    2.2061   -1.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0129   -2.6573   -1.9653 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0187    2.5977    0.6392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1764   -1.8548   -1.5323 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9382    3.2747   -0.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9132   -2.7397   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999    1.3368    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -2.3186    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    2.1647    1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -1.2578   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    3.4521   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186   -2.3167    2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    1.8275    1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839   -1.7314    2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    2.3577    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -0.6652   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.4280   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -0.3179   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    1.2105   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -3.3789   -2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    3.2239    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -1.9340   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    4.2557   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995   -3.6549   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -1.8916   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    0.6106    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    1.5836    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -1.7761   -4.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    3.4916   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    0.7006   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    1.7949   -3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -2.7225    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533    1.7880    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593   -2.7071    2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    1.1975    2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -4.0605    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -0.9119    3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -2.0782    4.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755   -1.3192    3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.4457    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979    2.3706    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
  5 24  1  0  0  0  0
  5 54  1  0  0  0  0
  6 25  1  0  0  0  0
  6 55  1  0  0  0  0
  7 26  1  0  0  0  0
  7 56  1  0  0  0  0
  8 27  1  0  0  0  0
  8 57  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 36  2  0  0  0  0
 13 37  2  0  0  0  0
 14 62  1  0  0  0  0
 15 63  1  0  0  0  0
 18 30  1  0  0  0  0
 18 34  1  0  0  0  0
 18 36  1  0  0  0  0
 19 31  1  0  0  0  0
 19 35  1  0  0  0  0
 19 37  1  0  0  0  0
 20 36  1  0  0  0  0
 20 40  2  0  0  0  0
 21 37  1  0  0  0  0
 21 41  2  0  0  0  0
 22 40  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 41  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 43  1  0  0  0  0
 26 30  1  0  0  0  0
 26 44  1  0  0  0  0
 27 31  1  0  0  0  0
 27 45  1  0  0  0  0
 28 32  1  0  0  0  0
 28 46  1  0  0  0  0
 29 33  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 38  2  0  0  0  0
 34 58  1  0  0  0  0
 35 39  2  0  0  0  0
 35 59  1  0  0  0  0
 38 40  1  0  0  0  0
 38 60  1  0  0  0  0
 39 41  1  0  0  0  0
 39 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44422950

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 1.51
10 -0.55
11 -0.54
12 -0.57
13 -0.57
14 -0.77
15 -0.77
16 -0.7
17 -0.7
18 -0.47
19 -0.47
2 1.51
20 -0.66
21 -0.66
22 -0.85
23 -0.85
24 0.28
25 0.28
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.58
31 0.58
32 0.28
33 0.28
34 -0.04
35 -0.04
36 0.84
37 0.84
38 -0.14
39 -0.14
4 -0.56
40 0.49
41 0.49
5 -0.68
54 0.4
55 0.4
56 0.4
57 0.4
58 0.15
59 0.15
6 -0.68
60 0.15
61 0.15
62 0.5
63 0.5
64 0.4
65 0.4
66 0.4
67 0.4
7 -0.68
8 -0.68
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
24
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 20 donor
1 21 donor
1 22 donor
1 23 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
5 3 24 26 28 30 rings
5 4 25 27 29 31 rings
6 18 20 34 36 38 40 rings
6 19 21 35 37 39 41 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02A5D72600000001

> <PUBCHEM_MMFF94_ENERGY>
77.2388

> <PUBCHEM_FEATURE_SELFOVERLAP>
121.961

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 18194142749586771756
12422481 6 18200326446052506393
13965767 371 17560534987313606582
14840074 17 18200595937542901266
14950920 106 18187080710460551698
150020 26 18190173684092868929
15264996 154 18264226840148922766
15264996 74 17414958475401712228
15274700 242 17974567206893646616
15403338 16 18042681874808258123
15406563 42 15214422451265069132
19319366 153 17541388276527433669
20764821 26 18131078086811645609
24941158 1 15792599476494021492
35225 105 17030788915294139854
469060 322 17750511776621569454

> <PUBCHEM_SHAPE_MULTIPOLES>
733.53
9.48
6
3.09
1.28
2.34
-0.45
-4.8
6.79
2.22
-1.07
-0.93
-1.25
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1526.968

> <PUBCHEM_SHAPE_VOLUME>
419.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$