50914303
  -OEChem-04202411273D

 69 72  0     1  0  0  0  0  0999 V2000
   -2.9587   -2.6154   -0.4646 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -0.7869    2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    1.0928    1.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    1.4242   -0.1533 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.0351    4.1215    0.8280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    0.2294    0.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175    0.6544   -0.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423    2.2019   -0.1955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4504    1.8679   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    1.2925    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    2.1201    0.1804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2107    3.3511    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577    1.4815   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    1.2331    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    3.2800    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    1.1225   -2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    3.3854   -1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    0.0945    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    1.2374    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -0.7434    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571   -0.2233   -0.3325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5859   -2.0691   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027   -0.3366    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993   -0.1266   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -1.6486   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208   -2.9882   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2377   -1.2556    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9469   -2.5814   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654    1.2997   -1.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -2.1269   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -2.4822    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -3.4390   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -3.7941    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -4.2725    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    2.5973   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    0.5353   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    0.7350    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    2.5419   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    3.0137    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    4.0587    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    1.4065   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    2.2494    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.9148    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288    2.1122    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    3.8984    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    2.9168    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    0.0356   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    1.3664   -3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    1.3900   -2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588    3.6092   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486    3.7746   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    3.9653   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    4.8766    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404    0.7950   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052    0.1151    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479    0.6908    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769   -0.7650   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984   -0.5026   -2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114   -4.0250   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2701   -0.9394    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7529   -3.2970   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1560    1.7221   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854    1.3106   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    1.9522   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -1.5075   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514   -2.1221    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285   -3.8128   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -4.4434    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -5.2944    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 53  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 54  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  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
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 55  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 56  1  0  0  0  0
 24 29  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 28  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  2  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 32  1  0  0  0  0
 30 65  1  0  0  0  0
 31 33  2  0  0  0  0
 31 66  1  0  0  0  0
 32 34  2  0  0  0  0
 32 67  1  0  0  0  0
 33 34  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50914303

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
143
144
116
140
41
5
34
62
32
106
145
44
37
125
126
148
149
39
139
130
135
28
109
107
73
122
42
156
147
25
153
113
68
120
104
69
118
48
7
76
96
127
115
43
63
121
35
83
56
27
124
40
53
59
92
152
61
103
6
51
86
89
87
38
30
93
18
81
123
3
141
52
150
75
112
85
117
31
47
33
154
90
134
100
72
131
36
15
50
119
136
71
8
55
88
16
97
132
78
24
80
111
19
157
99
17
66
58
101
128
91
79
151
77
22
14
2
146
65
84
110
9
70
23
133
46
60
142
137
64
57
129
4
102
95
12
108
54
98
45
20
49
26
105
29
82
67
138
94
155
114
74
10
11
21
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
11 0.06
12 0.27
13 0.3
14 0.33
15 0.27
18 0.57
19 0.57
2 -0.57
20 0.12
21 0.44
22 0.18
23 -0.15
25 -0.14
26 -0.15
27 -0.15
28 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
4 -0.81
5 -0.9
53 0.36
54 0.37
56 0.15
59 0.15
6 -0.48
60 0.15
61 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.73
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 29 hydrophobe
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
1 7 donor
3 9 16 17 hydrophobe
6 20 22 23 26 27 28 rings
6 25 30 31 32 33 34 rings
6 4 6 9 13 14 18 rings
6 5 8 10 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0308E3FF00000001

> <PUBCHEM_MMFF94_ENERGY>
105.7895

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.896

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18059565885528651878
10928967 22 18130497583521915638
11377469 6 17775297049345160240
117089 54 18340772520629666350
11963148 33 18337101358599589758
12107183 9 18200889383490726209
12655387 17 18126582119948159269
13533116 47 18058732553892598753
1361 2 18268428104258775666
13690498 29 18333449837481052797
13782708 43 18335697261065486613
14347332 77 18336542733672090427
14556957 393 14779813937293141741
14910302 57 18334566924077638613
15250474 111 18193844743613254322
15320467 1 18411979191198904615
15361156 5 18186812374231689549
15911013 46 18338239370650979547
17909252 39 18341326704781027770
21585483 132 17915161628689856343
23559900 14 18198340865481698689
23569914 152 17834920159442189751
23569943 247 18335138670879028755
25222932 49 18342739633146972182
404807 14 18268998588049291579
404807 78 18042699475695259890
4394409 98 16746185789152336438
439807 62 18334858285937338863
4435113 14 17895764040056821299
444735 86 18187359918074149514
463206 1 18410016567179743602
513202 73 18260549992393762965
5309563 4 18343024380630246824
5776283 40 18121790684465864508
6422251 121 18334850602526111843
6697151 62 17845917594639168617
70251023 43 18336545023074905945
7970288 3 18340201904000671114
86090 222 18342171228695711920
9831232 110 18336541707364914733

> <PUBCHEM_SHAPE_MULTIPOLES>
669.91
17.93
5.51
1.5
3.79
1.32
-0.23
16
-3.07
-3.24
0.66
-0.69
-0.72
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1410.488

> <PUBCHEM_SHAPE_VOLUME>
375.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$