50919373
  -OEChem-05251312113D

 64 67  0     1  0  0  0  0  0999 V2000
    5.0464    4.9939   -1.6917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309   -1.5015    1.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289   -0.1316    1.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212    2.4198    1.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -0.6525   -1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -5.2969   -1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    0.4260    0.6650 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    0.4586    0.9372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -0.5558    0.4469 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    1.0505    1.4951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382    1.5425   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878    0.8750   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957    0.8280    0.7121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9385   -0.5121   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7126    1.6889   -3.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -0.2987    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.7132    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -0.6771    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    1.2689    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    0.6836    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    1.3619    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -1.8629    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    1.7123    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    1.8618    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -0.1539    1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048   -1.8144   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -3.0653    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    2.5776   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.0701    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -2.9683   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    2.8838   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -4.2193    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -4.1707   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    3.5913   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    3.7441   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -0.3792   -2.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -6.4917   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7200    1.7274   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    2.5358   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001    0.7462   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2821    1.5511    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7986    1.8288   -3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452    2.6790   -3.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0073   -0.4695   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373   -0.9398   -2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507   -1.2153   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122    1.1928   -4.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -0.5068    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    2.3481    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -0.9505    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -3.1198    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    2.4812   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -0.5501    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650   -2.1947    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -2.9319   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    3.0125    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -5.1188    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    4.2465   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.5803   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -0.3085   -2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   -1.1542   -3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -6.4005    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -6.7967   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516   -7.2869   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 16  1  0  0  0  0
  2 54  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  5 26  1  0  0  0  0
  5 36  1  0  0  0  0
  6 33  1  0  0  0  0
  6 37  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 48  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 10 24  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 31  1  0  0  0  0
 25 29  2  0  0  0  0
 25 50  1  0  0  0  0
 26 30  1  0  0  0  0
 27 32  2  0  0  0  0
 27 51  1  0  0  0  0
 28 34  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 33  2  0  0  0  0
 30 55  1  0  0  0  0
 31 35  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 34 35  1  0  0  0  0
 34 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
 36 61  1  0  0  0  0
 37 62  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50919373

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.18
10 -0.62
13 0.36
16 0.66
17 0.14
18 0.13
19 0.72
2 -0.65
20 -0.02
21 -0.3
22 0.05
24 0.31
25 -0.15
26 0.08
27 -0.15
28 -0.15
29 0.16
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 -0.15
35 0.18
36 0.28
37 0.28
4 -0.57
48 0.37
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
54 0.5
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.36
7 -0.73
8 0.33
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 12 14 15 hydrophobe
3 2 3 16 anion
3 8 9 18 cation
5 8 9 17 18 21 rings
6 10 20 23 24 25 29 rings
6 22 26 27 30 32 33 rings
6 23 24 28 31 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0308F7CD00000001

> <PUBCHEM_MMFF94_ENERGY>
130.2932

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.141

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18198052578639442397
10974685 15 17418081119086057339
11135609 149 17978246163433965766
11135926 11 18333737905601236483
11991303 11 18053095125864172204
12788726 201 17687471165684439070
133893 2 17899107650547424640
13911987 19 18265891363841669985
14118638 360 17894346701518820345
15537594 2 17530680992721760145
15705408 1 18192985152900471422
15799311 1 16081081594054418189
19315958 150 18340193139185555123
19319366 153 18260270720023112415
20505436 4 17914613848829520760
20775438 99 17549858871384987885
21033648 144 17987518117769794401
21033648 29 15482124786027693977
22121540 332 17346610668589109860
22149856 69 18188190045716971651
22956985 138 18192991754387147650
23559900 14 18268705203022579219
24941158 1 18270971257341999605
32027 91 18122627425462341435
4017518 198 18260550009969582942
504843 32 18052537677790211100
6058803 2 17969775466357442977
6898599 12 17691112744022472700

> <PUBCHEM_SHAPE_MULTIPOLES>
714.04
14.13
6.86
2.32
28.01
9.65
-1.13
-10.88
-1.3
-13.64
-3.59
1.43
-0.72
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1544.237

> <PUBCHEM_SHAPE_VOLUME>
393

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$