52938220
  -OEChem-10101916113D

 49 51  0     0  0  0  0  0  0999 V2000
   -6.2351   -0.8594    0.7450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    2.6575    0.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -2.7664   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -4.0673   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645    1.2767   -0.4814 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    0.3583   -0.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255    0.8354    1.5289 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491    1.5226    0.3713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    1.4083   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    1.1278    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    1.5040   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252    0.9339    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    1.1746    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -0.8649   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    1.7386   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    1.5626   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    1.7806   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -1.7176    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430    1.4675   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    0.3694   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996    0.7082    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -3.0009    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484   -0.8140   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8253   -0.8137   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888    1.4845    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    0.3532    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -3.8901   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279   -3.4693   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.9704    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -1.4244   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -0.6347   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.9515   -2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    2.0346   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -1.1781    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -2.0054    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040    2.0389   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7931    2.0291   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2569    0.4850   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6084    0.6806    2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919    1.4946    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -1.7585   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992   -1.7225   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    2.4201    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369    0.3761    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -4.6968    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -4.2402   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805   -3.1008    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491   -2.6475   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -4.3050   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 20  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52938220

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
79
21
72
47
74
3
138
89
102
82
111
60
75
95
113
83
66
90
85
86
97
127
50
38
134
67
13
132
30
117
70
107
77
54
123
12
64
51
6
124
106
129
16
58
100
135
92
39
126
42
94
115
14
23
128
96
63
108
122
45
31
71
93
48
141
57
44
11
61
73
125
78
20
81
43
53
120
10
62
105
76
98
137
37
25
4
91
103
2
80
68
5
101
36
33
87
65
116
99
29
26
41
49
19
22
109
24
35
52
121
88
130
114
46
56
40
17
118
7
133
32
18
139
69
131
15
34
110
119
112
55
8
136
104
28
27
140
59
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.29
10 0.23
11 0.09
12 0.01
13 -0.15
14 0.3
15 -0.15
16 0.54
17 -0.15
18 0.06
19 0.26
2 -0.57
20 0.43
21 0.47
22 0.66
23 -0.15
24 -0.15
25 0.16
26 -0.15
27 0.28
29 0.15
3 -0.43
32 0.15
33 0.15
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
5 0.05
6 -0.48
7 -0.57
8 -0.62
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 4 acceptor
1 8 acceptor
3 5 7 12 cation
5 5 7 9 10 12 rings
6 8 20 23 24 25 26 rings
6 9 10 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0327C5EC00000001

> <PUBCHEM_MMFF94_ENERGY>
70.9874

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.641

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113613518033095712
1100329 8 18341615966000643680
11421498 54 17203051763964709800
11488393 25 18047753694124355754
11513181 2 17917438605733693143
11524674 6 18343581841225177759
12035758 1 18409444804528346648
12236239 1 17203323395235800972
12422481 6 18193584335071940331
12596602 18 17632303345906893145
12838862 33 18339346531731489043
13140716 1 18341896358735422288
13402501 40 18333736796961571545
13583140 156 16588566666159100868
13911987 19 18335709325671313404
14787075 74 17918272034945555800
14840074 17 18186525409927513407
14866123 147 18410570733972815946
17138139 8 17699533070566281839
20028762 73 18272653471362278822
20642791 13 18124027090921400006
21033648 29 18337934720116109864
21236236 1 18341046427878782470
21521721 280 18413672422273405368
21623969 137 18408891710907359456
22079108 93 18273494585336504800
22224240 67 18341894099471764040
22956985 138 17534904074823697170
23419403 2 17344617382550554066
23559900 14 17242459300286909086
338550 245 18263087771755461543
350125 39 18338801246287570162
3633792 109 18270391695352317237
38695281 34 18339360756304600713
392239 28 18130520707594234265
4340502 62 18343590624390983048
469060 322 17385996316897982854
59755656 520 18412262827070802614
6669772 16 18342177709870602174

> <PUBCHEM_SHAPE_MULTIPOLES>
540.56
13.31
4
1.2
5.78
5.7
0.17
-3.25
-2.97
-1.51
0.73
-1.46
-0.58
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1144.425

> <PUBCHEM_SHAPE_VOLUME>
304.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$