53316214
  -OEChem-05102414553D

 68 72  0     1  0  0  0  0  0999 V2000
   -5.2779   -0.8463   -0.6622 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3988   -0.1380    1.0611 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5328   -2.1325    1.0653 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5753    0.6836    1.1430 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    2.4594    1.2039 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904    0.9876    2.7915 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -4.3295    0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -4.5738   -1.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    4.1930   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    5.4660    0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -2.0716   -0.5348 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.8134   -1.9128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -0.1426   -1.7401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -1.7321   -1.5514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4715   -3.1421   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -3.0037   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -1.0132   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -2.0746    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -0.9864   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -0.8637    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -4.4125    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    0.9550   -2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -4.0631   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496   -1.3051   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    0.0159    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -0.2805    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    2.1694   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -0.3243    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -0.6216   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188    0.6994    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.3807    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    0.8422    2.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854   -0.8399    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    2.5513   -1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    0.7985    2.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    2.9120   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    3.6738   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    1.3818    2.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022    4.4006   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    4.0450   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136    1.1135    1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    5.3285   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -5.3465    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -2.0252   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -2.9356    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -2.1562   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -0.3066   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -4.7080   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -4.2802    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -5.2684    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477    0.7131   -3.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    1.1947   -3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -2.0798   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    0.2973    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -0.7827    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729   -0.8842   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    1.4818    1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835    1.3138    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    1.9941   -2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    1.2119    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741    2.6091   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    2.2552    3.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    4.6191    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    6.2381   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    5.2226    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -6.2968    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486   -5.0459    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -5.4697    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 41  1  0  0  0  0
  5 41  1  0  0  0  0
  6 41  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 23  2  0  0  0  0
  9 37  1  0  0  0  0
  9 42  1  0  0  0  0
 10 39  1  0  0  0  0
 10 42  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 28  2  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 29  1  0  0  0  0
 24 53  1  0  0  0  0
 25 30  2  0  0  0  0
 25 54  1  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 36  1  0  0  0  0
 28 35  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 31 41  1  0  0  0  0
 32 38  1  0  0  0  0
 32 58  1  0  0  0  0
 34 37  1  0  0  0  0
 34 59  1  0  0  0  0
 35 38  2  0  0  0  0
 35 60  1  0  0  0  0
 36 40  2  0  0  0  0
 36 61  1  0  0  0  0
 37 39  2  0  0  0  0
 38 62  1  0  0  0  0
 39 40  1  0  0  0  0
 40 63  1  0  0  0  0
 42 64  1  0  0  0  0
 42 65  1  0  0  0  0
 43 66  1  0  0  0  0
 43 67  1  0  0  0  0
 43 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316214

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.34
10 -0.36
11 -0.52
12 -0.7
13 -0.82
14 0.53
15 -0.04
16 -0.12
17 0.55
18 0.51
19 -0.14
2 -0.34
20 -0.14
21 0.14
22 0.51
23 0.71
24 -0.15
25 -0.15
26 -0.14
27 -0.14
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.14
32 -0.15
33 1.16
34 -0.15
35 -0.15
36 -0.15
37 0.08
38 -0.15
39 0.08
4 -0.34
40 -0.15
41 1.16
42 0.56
43 0.28
47 0.4
5 -0.34
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.34
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.43
8 -0.57
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 13 donor
1 8 acceptor
1 9 acceptor
4 11 12 13 17 cation
5 9 10 37 39 42 rings
6 11 12 14 15 16 17 rings
6 19 24 25 29 30 31 rings
6 20 26 28 32 35 38 rings
6 27 34 36 37 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
032D8A7600000001

> <PUBCHEM_MMFF94_ENERGY>
115.1253

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.903

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18194673770922321183
10032420 55 17688624596421469410
10305334 12 17547582934166601684
11578080 2 18194965141514185257
11621639 254 11087916742994437930
12608794 3 18193824062623329869
14117953 113 18411704317570441405
15775530 1 17905330628778935246
18393751 57 18338792446253268690
20764821 26 17902246515431150517
25019877 29 17417535825030838702
3493558 16 18057333983470222427
35225 105 16954796216464358101
469060 322 18341314665613052733
5171179 24 18051975818505983446
56638632 10 18270392931601336981
56638632 33 17186706759235661426
6004065 56 18337385058891066919
9981440 41 18048564107118247404

> <PUBCHEM_SHAPE_MULTIPOLES>
802.86
9.95
7.58
2.36
2.5
3
0.5
-1.85
6.62
3.23
-1.44
-0.63
0.74
2.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1767.934

> <PUBCHEM_SHAPE_VOLUME>
432.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$