60157295
  -OEChem-04262418563D

 81 85  0     1  0  0  0  0  0999 V2000
    3.0875   -2.3262    1.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995   -2.5330    0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    3.0143   -0.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -1.5845   -1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    3.5297   -0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    2.3131   -1.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980   -0.8052   -1.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    1.4134   -0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    1.4618    0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -0.7547    0.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9004   -2.1927   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871   -1.4318    0.6642 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0445   -1.6488    1.8694 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1606    0.0266    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.1906    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430   -3.4598    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080   -1.4119   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    1.0729    0.7131 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5162   -0.1647    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283   -3.7976   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005   -2.4773   -1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514    1.9211   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.6552   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -2.7219    2.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    0.5113   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    2.2620   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    1.5319   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    3.1916   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -3.4496   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    3.8029    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    2.3221    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429    4.5656    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128    4.3659    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778    1.7312   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978    0.4171   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323   -0.7877   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3532    0.4163    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6222   -1.9935   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8432   -0.7895    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4777   -1.9945    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -2.0813   -2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593   -2.4774   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267   -1.1550    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.0226    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    0.5511    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -0.6262    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278   -4.2801    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002   -3.2705    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6412   -0.9262   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436   -0.6421   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    1.7672    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    0.5003   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4924   -4.2680   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443   -4.5014   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123   -2.5472   -2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -2.2366   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -3.6173    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -2.3574    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -3.0885    3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -0.3705    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    0.1893   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320    2.8831   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    1.6567   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -2.9045   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786   -4.0746   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -4.0923    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    0.7832    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    3.7161    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604    3.2913   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094    2.4877    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    5.1834    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052    4.7273   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8122    2.4429   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285    1.6225   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6463    1.3483    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822   -2.9671   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5094   -0.7903    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8599   -2.9328    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051   -1.9065   -3.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8648   -2.5849   -2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287   -2.7030   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3 22  2  0  0  0  0
  4 23  2  0  0  0  0
  5 28  1  0  0  0  0
  5 33  1  0  0  0  0
  6 27  2  0  0  0  0
  7 36  1  0  0  0  0
  7 41  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 31  1  0  0  0  0
  9 67  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 42  1  0  0  0  0
 12 19  1  0  0  0  0
 12 43  1  0  0  0  0
 13 24  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 21  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 28  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 28 30  2  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 32  1  0  0  0  0
 30 68  1  0  0  0  0
 31 34  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 33  2  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 35  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 75  1  0  0  0  0
 38 40  1  0  0  0  0
 38 76  1  0  0  0  0
 39 40  2  0  0  0  0
 39 77  1  0  0  0  0
 40 78  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60157295

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
30
1
185
142
85
106
27
146
86
92
194
189
128
168
98
49
137
120
126
23
75
91
144
110
5
111
164
44
162
188
119
61
129
157
170
131
148
181
115
95
138
135
175
117
123
57
8
176
179
34
101
132
71
97
89
4
177
54
14
127
155
45
139
159
94
19
184
102
76
125
105
62
52
50
180
118
39
100
196
121
149
147
173
174
178
167
195
171
172
37
56
3
186
25
84
103
166
182
183
160
33
51
113
156
141
79
193
136
10
87
82
69
18
88
46
165
35
161
42
187
31
151
48
122
134
81
47
90
60
68
13
80
104
192
38
53
78
72
190
11
93
197
130
158
74
96
124
153
32
41
143
116
145
17
55
70
77
114
109
198
169
63
28
22
112
99
140
24
20
36
16
133
26
43
64
12
58
9
21
67
163
66
29
150
191
73
6
83
152
40
2
108
7
65
107
15
154
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.56
10 0.2
12 0.42
13 0.28
15 -0.03
18 0.06
19 -0.29
2 -0.43
22 0.57
23 0.66
25 0.06
26 0.48
27 0.57
28 -0.04
29 0.28
3 -0.57
30 -0.15
31 0.3
32 -0.15
33 -0.01
34 0.14
35 -0.14
36 0.08
37 -0.15
38 -0.15
39 -0.15
4 -0.57
40 -0.15
41 0.28
5 -0.28
52 0.15
6 -0.57
67 0.37
68 0.15
7 -0.36
71 0.15
72 0.15
75 0.15
76 0.15
77 0.15
78 0.15
8 -0.47
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
5 11 16 17 20 21 rings
5 5 28 30 32 33 rings
6 1 10 12 13 15 19 rings
6 35 36 37 38 39 40 rings
6 8 10 14 15 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0395ED6F0000001E

> <PUBCHEM_MMFF94_ENERGY>
107.2856

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.925

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18187352234203109290
11135609 12 18059858320513030471
11136131 41 18115011009125977387
11227688 84 18044938961115164179
11621639 148 18342450427867295338
117089 54 18115599291809762947
12166972 35 18272931579400484440
13008946 119 17769929401409390392
13383668 362 18341319094330906058
1361 4 18267304408166280983
13690498 29 18188487948326663877
13782708 43 18187081728752337221
14068700 675 18200030617332333656
14955137 171 18270677554836067372
15361156 5 17459200582011497709
15927050 60 18196369436721525630
16112460 7 18341619260968313345
16114785 44 17192617717231646384
16991971 28 18270685242970075902
18681886 176 18341607058533754194
20775438 99 18194104429952594118
24771750 20 18335431214049439644
4144715 1 18044946911453427443
44317340 157 18411979182867082221
484989 97 18335147474638233938
5912855 24 18127965528386622343
6004065 56 18411140195992735842
6669772 16 18336543928095368596

> <PUBCHEM_SHAPE_MULTIPOLES>
792.71
20.12
5.77
1.64
27.01
3.73
-0.23
-8.69
1.92
-11.41
-0.1
0.52
-0.89
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1700.46

> <PUBCHEM_SHAPE_VOLUME>
434.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$