53316023
  -OEChem-04252410143D

 65 69  0     1  0  0  0  0  0999 V2000
    2.1768   -3.7283   -1.0339 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -5.4912   -0.7684 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -4.8570    0.8150 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    3.4556    1.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    1.3518    1.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6777    2.6410    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4558    0.4075   -0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871    0.5908    1.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    1.7847   -0.5149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    0.9401    0.2572 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    1.9812   -0.3711 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9994    0.9911    1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    1.6544    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.1230    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -0.3351    2.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    1.2481   -1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -1.5953    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811    0.6951    3.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.4504   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188    2.1083    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    1.1349   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    1.8317   -2.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   -0.0077   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207   -2.3794    1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -1.9802    1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -3.5482    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288    2.1384   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    1.1596   -3.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717   -0.6798   -2.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844   -0.1682   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -3.1491    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638    1.8016   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -3.9331    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081    0.5261   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -0.0962   -3.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419   -0.4828   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -4.3865   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101    1.7511   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    4.0514    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    3.0580   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    0.1634    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -0.6501    3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    0.6376    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -0.3752    3.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    1.0215    4.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    1.2224    3.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    2.5358   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    1.0136   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    2.8107   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -0.4923   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609   -2.0886    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404   -1.3859    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962    3.1486   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -0.9437   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964    1.6143   -3.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -1.6593   -3.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -3.4489    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -4.8397   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152   -0.6200   -4.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -1.4863   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5215    2.1504   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2967    1.7175    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    3.8513    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    3.6744    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    5.1320    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 20  1  0  0  0  0
  4 39  1  0  0  0  0
  5 20  2  0  0  0  0
  6 32  1  0  0  0  0
  6 38  1  0  0  0  0
  7 34  1  0  0  0  0
  7 38  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 27  2  0  0  0  0
 21 30  1  0  0  0  0
 22 28  1  0  0  0  0
 22 49  1  0  0  0  0
 23 29  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 31  2  0  0  0  0
 25 52  1  0  0  0  0
 26 33  2  0  0  0  0
 26 37  1  0  0  0  0
 27 32  1  0  0  0  0
 27 53  1  0  0  0  0
 28 35  2  0  0  0  0
 28 55  1  0  0  0  0
 29 35  1  0  0  0  0
 29 56  1  0  0  0  0
 30 36  2  0  0  0  0
 30 54  1  0  0  0  0
 31 33  1  0  0  0  0
 31 57  1  0  0  0  0
 32 34  2  0  0  0  0
 33 58  1  0  0  0  0
 34 36  1  0  0  0  0
 35 59  1  0  0  0  0
 36 60  1  0  0  0  0
 38 61  1  0  0  0  0
 38 62  1  0  0  0  0
 39 63  1  0  0  0  0
 39 64  1  0  0  0  0
 39 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316023

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.34
10 -0.82
11 0.53
12 -0.04
13 -0.12
14 0.55
15 0.51
16 -0.14
17 -0.14
18 0.14
19 0.51
2 -0.34
20 0.71
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 0.08
33 -0.15
34 0.08
35 -0.15
36 -0.15
37 1.16
38 0.56
39 0.28
4 -0.43
43 0.4
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.36
60 0.15
7 -0.36
8 -0.52
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 8 9 10 14 cation
5 6 7 32 34 38 rings
6 16 22 23 28 29 35 rings
6 17 24 25 26 31 33 rings
6 21 27 30 32 34 36 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
032D89B700000016

> <PUBCHEM_MMFF94_ENERGY>
108.5272

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.903

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18190196606571049534
10675989 125 18342739589580289376
10721379 63 18200594679159954211
10816530 23 17899156054760642884
11285246 1 17986139364336993476
11445158 3 14418397924187462712
12539765 74 18059281150176353088
12597179 24 18129095787706031032
13383668 262 15551872413936583157
13617811 41 18260268538945137317
13692114 37 18336260245315752047
14840074 17 17095528413905177413
15392192 104 18041295292674021193
21033650 10 17680722719800301154
21304303 94 18262530190695919623
21716022 299 17912368632599170042
21987440 362 18116974633956394340
23559900 14 17904468624959078477
27425 322 18269824475241470365
4173938 306 17631443644105143680
513532 50 18201998807058599263
59444896 2 17122859845613514049
5951187 136 18339640148207245088
6287921 2 18266440037455330395
6669772 16 18342731927411198534

> <PUBCHEM_SHAPE_MULTIPOLES>
742.36
13.91
5.67
2.91
24.93
9.11
-0.79
-16.33
-4.59
-2.96
0.96
-5.84
-0.52
2.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1628.842

> <PUBCHEM_SHAPE_VOLUME>
401.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$