163342421
  -OEChem-04242409523D

 77 82  0     0  0  0  0  0  0999 V2000
   -4.4192    4.4275   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243    1.3610   -1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -3.6460    2.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    1.9792    0.4581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726    2.7506    0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8926    0.8774   -0.1492 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    0.7066    0.9797 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    0.6245    0.8917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    1.9185   -0.4560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263   -1.1295    1.8508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649   -1.9026    2.5514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    0.4834    3.7090 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7316   -0.0012   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235    0.5384   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9608   -1.4705   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246    1.0147   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053    3.4019    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614    1.3376    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    3.6833    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3054    0.3239    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3795   -1.8696   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.6293    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571    3.2404   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.8370   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    1.0131    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798    2.2703   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    0.9538    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    0.6717    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    1.5724   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    1.3689   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6377   -3.3125   -1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6470    0.4471   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667    2.2498   -2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3881   -0.5196   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8338    0.4266   -2.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436    1.3280   -3.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4220   -1.3981    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    0.7205    2.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516   -2.5080   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -3.2903    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8491   -4.4914   -1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683   -2.7904   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567   -2.9743    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959   -4.3582    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968   -3.8566   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -4.6386   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556    0.0679   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    1.6116   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0570   -2.0207    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7377   -1.7894    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -0.0063    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    1.0453   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594    3.6756   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    4.0274    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    0.6625   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    1.1435    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    4.7194    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2600    3.5576    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    0.8381    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   -0.7425    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2816   -1.3190   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5993   -1.5922   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374    0.1731    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040    0.1861    2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    1.8381   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458    1.4035    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337    2.9459   -3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0901   -1.1396   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0045    0.0437    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5271   -0.2701   -2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919    1.3147   -4.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0365   -5.5371   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703   -2.2416   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -4.9790    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611   -1.6346    3.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701   -4.0835   -3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -5.4681   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 24  2  0  0  0  0
  3 43  2  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  8 63  1  0  0  0  0
  9 22  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  1  0  0  0  0
 10 37  2  0  0  0  0
 11 43  1  0  0  0  0
 11 75  1  0  0  0  0
 12 38  3  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 21  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 24  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 31  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 38  1  0  0  0  0
 26 30  1  0  0  0  0
 26 33  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 32  2  0  0  0  0
 30 66  1  0  0  0  0
 31 41  3  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 67  1  0  0  0  0
 34 37  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 36  2  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 44  2  0  0  0  0
 41 72  1  0  0  0  0
 42 45  1  0  0  0  0
 42 73  1  0  0  0  0
 44 46  1  0  0  0  0
 44 74  1  0  0  0  0
 45 46  2  0  0  0  0
 45 76  1  0  0  0  0
 46 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163342421

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
59
1 -0.57
10 -0.51
11 -0.37
12 -0.56
13 0.23
14 0.09
15 0.09
16 0.37
17 0.37
18 0.3
19 0.3
2 -0.57
20 0.06
21 0.2
22 0.41
23 0.54
24 0.57
25 0.07
26 0.09
27 0.12
28 -0.15
29 0.16
3 -0.57
30 -0.15
31 -0.2
32 -0.14
33 -0.15
34 0.2
35 -0.15
36 -0.15
37 0.3
38 0.48
39 0.09
4 -0.84
40 0.09
41 -0.18
42 -0.15
43 0.54
44 -0.15
45 -0.15
46 -0.15
5 -0.66
6 -0.21
63 0.37
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.21
70 0.15
71 0.15
72 0.18
73 0.15
74 0.15
75 0.37
76 0.15
77 0.15
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 acceptor
1 11 donor
1 12 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 41 hydrophobe
1 8 donor
1 9 acceptor
6 10 11 37 39 40 43 rings
6 26 30 32 33 35 36 rings
6 39 40 42 44 45 46 rings
6 4 5 16 17 18 19 rings
6 9 22 25 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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>
09BC685500000002

> <PUBCHEM_MMFF94_ENERGY>
141.8558

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.15

> <PUBCHEM_SHAPE_FINGERPRINT>
10462385 53 16988847172083951508
10462674 296 17763176239450953555
11477941 20 16515393072077298189
12120059 9 18409164382672945066
13165054 146 15430033270671499130
13165054 301 10303808748997567936
13690498 29 18041273374954528657
14279260 333 17822009826541256915
18603816 31 17561080354562331927
19611394 137 18342737463635138416
20609170 109 13972835230063195543
20982279 24 16773531997336677092
21133665 82 18334572426885371125
212700 22 18341890750642283646
21927370 108 17132117927147052544
22149856 69 12175625063066319780
23576562 1 17458634457992979124
395649 100 18187643626354427144
437795 150 18113904896091028475
44880168 125 18197777907497297475
45377200 153 18412261740692165506
49967989 163 17968094278402109587

> <PUBCHEM_SHAPE_MULTIPOLES>
884.22
36.62
5.98
2.73
132.73
5.67
-0.83
28.66
18.6
-6.67
1.73
-3.85
0.83
7.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1915.478

> <PUBCHEM_SHAPE_VOLUME>
472.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
