70138042
  -OEChem-05062403073D

 70 73  0     1  0  0  0  0  0999 V2000
   -5.3290    0.7727    3.2879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -1.6101    0.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    1.1056    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -2.5169   -1.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.2473    2.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9272   -1.2794   -1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742    0.6745    0.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    2.7377   -1.8808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    0.7713    0.7903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229    2.1573   -1.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.2056   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    1.0346    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1954    1.2113   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348    1.7535    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -0.3258    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -0.6531   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4593    0.5665   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -2.4889   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -3.4280    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    1.1662    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -3.2736   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -4.8733   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    0.4886    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    1.9174   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    2.0102   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    1.3214    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    0.5640    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    1.4380   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    2.7716   -1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -0.9101    3.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854    0.2319    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739   -0.2585   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7705    0.1791    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5474   -0.8015   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0441   -0.3640    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4324   -0.8544    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730   -1.1943   -3.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.2084   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599   -0.8014   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964    0.1469    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    1.6809    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1223    0.7448   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    2.0304   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1629    2.8362    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3346    1.5715    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391   -1.2536    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354    0.0350    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   -1.0920   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    0.2629   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    1.3465   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -3.1561    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -3.8914    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -2.2325   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   -3.5684   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -4.9765    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -5.5480    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -5.2040   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    2.4520   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.0402    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    0.8961    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    3.3590   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -0.1973    3.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -1.6649    2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -1.4444    3.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500   -0.2205   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7456   -0.4130    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4257   -1.2763    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450   -1.6140   -3.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0865   -1.8031   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7196   -0.1542   -3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  1  0  0  0  0
  5 30  1  0  0  0  0
  6 34  1  0  0  0  0
  6 37  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 25  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 31  1  0  0  0  0
  9 60  1  0  0  0  0
 10 28  2  0  0  0  0
 10 29  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 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 58  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 59  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 65  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70138042

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
10 -0.62
11 0.27
12 0.27
15 0.27
16 0.28
17 0.28
18 0.66
19 0.06
2 -0.43
20 0.08
23 0.08
24 -0.15
25 0.31
27 -0.15
28 0.41
29 0.47
3 -0.36
30 0.28
31 0.1
32 -0.15
33 0.18
34 0.08
35 -0.15
36 -0.15
37 0.28
4 -0.57
5 -0.36
58 0.15
59 0.15
6 -0.36
60 0.4
61 0.15
65 0.15
66 0.15
67 0.15
7 -0.81
8 -0.62
9 -0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 9 donor
3 19 21 22 hydrophobe
3 8 10 29 cation
3 9 10 28 cation
5 7 11 12 13 14 rings
6 20 23 24 25 26 27 rings
6 31 32 33 34 35 36 rings
6 8 10 25 26 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
042E38BA00000006

> <PUBCHEM_MMFF94_ENERGY>
129.1154

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 15123790678898060038
11135926 11 18408603682333061079
11136131 41 18188482472444704706
12202916 173 17894631473985766594
12596602 18 17132120112799218947
13811026 1 17967811618520560802
13914758 101 13045936902523822076
14068700 686 18263360288037541732
14118638 360 18114180800906547832
14394314 77 18130512959784864761
1454969 45 18408602578441751700
15444296 121 15769781269065305579
15849732 13 14490191635550736344
18365409 1 18198625621961155830
21521721 280 18272091621684837272
22224240 67 18343585161925727696
23516275 137 17130735836525123447
23569914 152 17398075312055900719
25223398 141 14780130682441430609
437795 51 17203038682100994074
50009960 94 17243840274434613994
5758199 1 18202289108535825818
6394761 36 9799695896161706144

> <PUBCHEM_SHAPE_MULTIPOLES>
714.04
21.87
3.57
2.42
8.09
4.28
-0.71
-2.88
0.29
2.89
1.6
-4.25
-0.11
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1511.22

> <PUBCHEM_SHAPE_VOLUME>
401.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$