60186890
  -OEChem-04242401183D

 69 74  0     1  0  0  0  0  0999 V2000
    3.2145    1.5708   -1.6359 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638    4.0414   -2.4044 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    2.6188   -2.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    0.3321   -2.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -2.5670    3.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    2.4931    0.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -6.5343   -1.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    1.2165   -0.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    0.3057    1.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -3.3313    0.8188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    0.8650    0.8808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390   -0.0601    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    0.2988    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    0.5980   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188    0.6924    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -1.5686    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -1.9765    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -1.1274    1.5878 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8433   -2.6888   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -3.7915    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629   -1.4024    3.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    1.3169    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -2.9067   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.2720   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -5.0934   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -4.2040   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -5.2803   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    3.5216    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678    1.5759   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954    4.0750    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980    1.3876    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018    2.1292    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657    3.3788    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    5.4110    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    2.4785   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685    0.8115    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -7.5952   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    2.9933   -1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2670    1.3265   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9949    2.4172   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    0.8396    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -0.5046    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -0.0873   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    1.3504   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    0.4186    2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    1.7755    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -1.3711    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -3.9090    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -0.5774    3.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -1.5473    3.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -2.0864   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494   -5.8869   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -4.3636   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.0550    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604   -2.7206    4.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    4.0663   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7759    0.6005   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    1.5870    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021    3.7997    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    6.2025    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    5.5684    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    5.5030    2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543    2.9523   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4935   -0.0388    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -8.5195   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -7.4710   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -7.7217    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2562    0.8782   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7721    2.8183   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 38  1  0  0  0  0
  5 21  1  0  0  0  0
  5 55  1  0  0  0  0
  6 22  2  0  0  0  0
  7 27  1  0  0  0  0
  7 37  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 48  1  0  0  0  0
 11 22  1  0  0  0  0
 11 31  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  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 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 26  2  0  0  0  0
 23 51  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 56  1  0  0  0  0
 29 32  1  0  0  0  0
 29 57  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  2  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 38  1  0  0  0  0
 35 63  1  0  0  0  0
 36 39  2  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
 39 68  1  0  0  0  0
 40 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60186890

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
110
156
112
164
169
139
122
130
107
102
105
22
149
152
163
98
46
157
30
3
28
117
129
119
72
162
167
24
137
89
43
116
127
20
81
78
68
2
76
118
151
55
148
132
51
29
53
159
128
93
101
114
62
142
41
47
14
115
144
124
84
100
99
8
155
79
59
23
25
32
88
63
121
92
70
69
45
85
74
91
166
126
95
58
40
83
140
39
97
44
108
145
96
52
42
57
103
153
49
131
87
168
165
50
37
16
75
5
48
7
90
19
38
147
15
158
66
138
34
111
71
154
77
123
141
134
109
9
4
11
150
73
82
13
60
31
64
160
113
12
17
86
161
35
136
33
104
80
143
133
6
65
26
106
67
146
135
27
61
54
125
94
21
36
120
18
10
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 1.45
10 0.03
11 -0.55
12 0.16
13 0.31
14 0.31
15 0.3
16 -0.16
17 -0.33
18 0.48
2 -0.19
20 -0.15
21 0.28
22 0.69
23 -0.15
24 -0.01
25 -0.15
26 -0.15
27 0.08
28 -0.15
29 -0.15
3 -0.65
30 -0.14
31 0.12
32 -0.15
33 -0.15
34 0.14
35 -0.15
36 -0.15
37 0.28
38 0.19
39 -0.15
4 -0.65
40 -0.15
48 0.27
5 -0.68
51 0.15
52 0.15
53 0.15
54 0.37
55 0.4
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
63 0.15
64 0.15
68 0.15
69 0.15
7 -0.36
8 -0.75
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 cation
1 10 donor
1 11 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
4 8 12 13 14 rings
5 10 16 17 19 20 rings
6 19 20 23 25 26 27 rings
6 24 28 29 30 32 33 rings
6 31 35 36 38 39 40 rings
6 9 12 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0396610A00000001

> <PUBCHEM_MMFF94_ENERGY>
104.9167

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.326

> <PUBCHEM_SHAPE_FINGERPRINT>
10256941 240 18267027347851195180
10290309 65 18197236930110954144
10319688 77 16969984251414679202
10653451 467 18189611636662809310
10673678 19 18411695482869809235
10675989 125 18341899532695129272
11115154 58 17400364443150731421
11331351 85 16972534538469995774
11720765 8 17907291057694547695
11763715 3 16699772220794927051
12422481 6 17748827444929997436
13692114 37 18334851774914702581
14394314 77 17116074145759043922
14415360 78 17914905459501711249
15082195 135 18267305322683065611
15439362 3 18338515214814697701
16114785 44 18054219101303900029
16988056 13 17975410213718796692
19246450 95 18335689599313459544
19304144 158 18260257548202980037
19319366 153 18272926111764756885
20775438 99 18336256848418913111
21304303 282 18125990801018232862
21859007 373 18261956348832510132
23559900 14 18049997793535860889
24771293 8 17908984305934314314
25019877 29 18335702797325921693
25025965 108 16193161218207327998
376196 1 18333167267102604249
4015057 19 17904504912478814963
4017518 198 18411427202887636062
4366758 6 18342448253975819312
45266715 3 18272658922308351596
46194498 28 18116996581845360343
5080951 261 17487620959912574542
508180 173 17322117719761450049
6004065 56 18122904235946105150
6371380 46 18341343236637566716
6695519 79 18197802057491586291
9981440 41 18337115665119049515

> <PUBCHEM_SHAPE_MULTIPOLES>
770.49
14.89
9.86
2.22
9.41
19.5
0.59
-29.62
-3.16
-7.03
-3.61
1.4
-0.31
5.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1679.168

> <PUBCHEM_SHAPE_VOLUME>
425.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$