70029522
  -OEChem-05072401273D

 74 77  0     1  0  0  0  0  0999 V2000
    3.0026    0.9288   -4.6495 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.1667    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418    0.0800   -1.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -2.8935    1.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2206    2.0746   -1.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3576    2.0728    0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    1.3511    1.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    4.0521    1.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396   -0.5357    0.2134 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -2.5259   -0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -0.0170   -0.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9893   -0.6492    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1344   -1.2153    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6118   -0.8597    1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -3.6198    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -1.1442    0.0550 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8548   -3.7679    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -1.2398    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -0.5049   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -2.2538    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    0.3749    0.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6154   -1.6670   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -0.2582   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    1.4736   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -4.9655    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -2.5708    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -3.1550    2.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    1.8551    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -2.2292   -2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911    0.5241   -2.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -1.4303   -3.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    2.2711    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -0.0572   -3.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    2.7995   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    3.6317    1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    4.1602    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    4.5762    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    0.8830    2.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427    4.2843    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5831   -0.2810   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -0.0371   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1745   -1.6230   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835   -0.8940    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9930   -2.2924    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7499    0.0733    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089   -1.6363    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -1.2939   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -4.4862    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -4.2601   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -0.8001    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -2.2856    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.1415    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688   -4.8791    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -5.3264    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   -5.7303    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056   -2.8123   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -2.5413    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306   -1.5581    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -3.8502    2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -3.1125    3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -2.1501    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -3.2967   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723    1.6041   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -1.8986   -4.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    2.5013   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290    3.0518   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    4.8958   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376    5.6379    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    1.6224    3.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311    0.6848    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460   -0.0447    2.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839    4.6026    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196    5.0777    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240    3.3668    0.3465 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 21  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 24  1  0  0  0  0
  5 66  1  0  0  0  0
  6 24  2  0  0  0  0
  7 32  1  0  0  0  0
  7 38  1  0  0  0  0
  8 35  1  0  0  0  0
  8 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 28  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 32  2  0  0  0  0
 28 34  1  0  0  0  0
 29 31  2  0  0  0  0
 29 62  1  0  0  0  0
 30 33  2  0  0  0  0
 30 63  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 65  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70029522

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
131
146
43
27
75
133
50
122
56
134
72
154
29
30
94
157
95
99
88
89
47
67
111
25
58
87
37
22
105
21
62
118
51
138
69
76
12
145
23
46
26
104
150
110
137
6
65
92
32
152
102
11
103
68
101
70
54
13
81
64
8
108
85
109
143
132
129
116
125
52
33
100
149
34
77
98
10
55
9
123
80
141
31
135
60
130
84
117
148
121
96
115
18
140
71
113
14
90
119
44
78
74
35
86
124
39
151
19
57
15
91
127
153
128
42
41
59
126
155
73
112
136
61
156
38
142
4
106
158
63
3
16
139
24
36
79
40
28
49
114
48
53
83
82
144
20
5
97
107
17
120
2
66
147
93
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
10 -0.48
11 0.36
13 0.3
16 0.34
17 0.3
18 0.06
19 0.57
2 -0.56
20 0.57
21 0.57
22 0.12
23 -0.14
24 0.66
28 -0.14
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.08
33 0.18
34 -0.15
35 0.08
36 -0.15
37 -0.15
38 0.28
39 0.28
4 -0.57
5 -0.65
6 -0.57
62 0.15
63 0.15
64 0.15
65 0.15
66 0.5
67 0.15
68 0.15
7 -0.36
8 -0.36
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 6 24 anion
4 15 25 26 27 hydrophobe
5 9 11 12 13 14 rings
6 22 23 29 30 31 33 rings
6 28 32 34 35 36 37 rings
7 2 10 16 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
042C90D200000001

> <PUBCHEM_MMFF94_ENERGY>
149.7527

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.052

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18340783580349197507
10305334 12 18052245496024456400
11763715 3 17979086989720099874
12166972 35 17750804224728576879
12293681 160 17977144337441140830
12539745 222 17465366527536206362
12788726 201 17833854675853985270
131258 43 17978250265951848766
14068700 675 17899420779423440174
14955137 171 18193832644264048963
15815584 197 18268718370827949064
15927050 60 18196084667326180954
15968369 26 17968094278649996339
17980427 26 18340753948821138367
21133665 82 18126564751338278456
22440779 20 15144849538388539072
23419403 2 17827044387274478814
25223398 141 17101711839340177013
3411729 13 18343297106336387697
3552219 110 17826231788405795298
376196 1 17556859444738765168
5081480 168 17772500986969903637
513532 50 18201721747287455734
59444896 2 17484767701674329814
6086070 43 18339358553540071007
6376802 137 17974286526037259586
9841814 1 18272375226327315055

> <PUBCHEM_SHAPE_MULTIPOLES>
753.42
12.38
6.33
3.14
32.02
1.93
3.84
2.08
-1.42
-10.59
-4.15
-4.96
-0.25
1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1599.743

> <PUBCHEM_SHAPE_VOLUME>
422

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$