50919373
  -OEChem-04182411353D

 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
   -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
   -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
   -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 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  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 18191032407349490141
10974685 15 17385736798416672635
11135609 149 17978493257197471943
11135926 11 18343577456633040387
11991303 11 18047759483697384108
12788726 201 17692807503641210358
133893 2 17913516582925704576
13911987 19 18267308810423538881
14118638 360 17918277533442659321
15537594 2 17561367301396066193
15705408 1 18196099833118759550
15799311 1 16128662938271588109
19315958 150 18337122224684013235
19319366 153 18272929453228272351
20505436 4 17898010385731480440
20775438 99 17542189421298964717
21033648 144 17969221303685763937
21033648 29 15430583052466882457
22121540 332 17313092060911325796
22149856 69 18200894941230628995
22956985 138 18196093231875967874
23559900 14 18264494971136362003
24941158 1 18262228915835501045
32027 91 18122342372777873211
4017518 198 18272650165498028894
504843 32 18048316931818759012
6058803 2 17986963955540806049
6898599 12 17689165925541509116

> <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

$$$$