60179846
  -OEChem-06192423243D

 51 53  0     0  0  0  0  0  0999 V2000
   -6.2735   -2.4837   -0.1780 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    1.9332   -0.5075 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    2.9525   -1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    1.4397    2.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    0.9682    0.8113 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -0.4678   -0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    1.8311   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    1.5184   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    2.2736    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    0.5303   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    1.2406    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    0.7390   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    1.0742    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    0.9412    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -0.4595   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121    0.7267    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.4803    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -0.0547    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -1.4556   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -1.7620    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -1.2531   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -2.7134   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    0.7518   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469   -4.0182    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555    1.1540   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -4.9260   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    2.4575   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    1.1800   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    2.4925    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    3.2240    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670   -0.4692   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    0.4226   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    1.6050    2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    0.2922    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772    3.6993   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677    1.8717    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -0.6617   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711    0.1176    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442   -2.3822   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -2.2551    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -1.5848    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -2.9358   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -2.2121   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -4.5431    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   -3.7998    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -4.4403   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -5.8533    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -5.1877   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725    0.2957   -2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210    1.9209   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873    1.5448   -3.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60179846

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.3
11 0.3
12 -0.14
13 0.71
14 -0.15
15 -0.15
16 -0.05
17 0.05
18 -0.15
19 -0.15
2 -0.08
20 0.18
21 0.18
23 0.2
25 0.18
3 -0.68
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.66
6 -0.57
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 26 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
5 2 6 16 17 23 rings
6 12 14 15 18 19 21 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0396458600000001

> <PUBCHEM_MMFF94_ENERGY>
54.6468

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18059281132774749407
11315621 136 18266745684366019318
12160290 23 15465998553920591968
12553582 1 17346026788595227372
12596602 18 16988284295725566867
12633257 1 16702022045508464271
12788726 201 17631741447872319369
13383661 66 17843147988883070022
13583140 156 17986366967343893692
1361 2 18115876380764605364
14114211 80 18269291203601812771
14466204 15 9871481888888311910
14617045 38 18412268363051824159
15250474 111 18339636742297477707
15295992 7 11959723906424057477
15537594 2 18272652359350507039
17138139 8 18200305649610349398
17492 89 18265330612368146059
1813 80 18115294696459211605
19319366 153 18340759429764241398
20775530 9 17979062795789649410
21033648 29 13973397981566834235
21054139 6 18410576167786407678
21315759 227 18193541286192861819
21315764 268 10663809764016954275
21344244 181 18059030461936709574
22393880 68 18340209583903434460
22950370 63 18341615944911084801
23516275 137 17201112350314151534
235170 7 17676476233794536447
23559900 14 18121767344695186352
238 59 18334016090617265450
2838139 119 10807665446169360803
312425 83 17751636550814568060
340366 18 17398673402762090148
3737641 26 18341337708287143163
404807 78 17752496622464183307
463206 1 18198334246815905815
465052 167 17418102069318965053
5895379 119 10881674659860432270
6433294 58 18339637824450394851
8509985 295 10591770882813905150

> <PUBCHEM_SHAPE_MULTIPOLES>
519.09
12.43
4.27
1.55
6.73
6.48
0.28
2.51
-4.11
-1.2
0.17
-1.33
-0.8
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.69

> <PUBCHEM_SHAPE_VOLUME>
302.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
