67197526
  -OEChem-04262412113D

 69 72  0     1  0  0  0  0  0999 V2000
   -1.9773   -4.7189    0.2089 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2268   -0.8849   -0.4038 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857    1.2846   -0.2717 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4350    0.3304   -2.0236 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777    2.7870    0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    2.5370    1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369   -0.1521   -0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.4470   -0.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    1.1068   -0.5854 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    0.7758   -0.5493 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6122   -0.1640   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441   -1.3735    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   -1.5148   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7343    1.6599    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931    0.1599   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -0.8812   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -0.5821   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758    2.4613    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    0.7304   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    1.6995   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    2.0381    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    1.2779    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -1.6549   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    3.4127    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883    3.3192   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    0.4962   -1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -2.0012    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    1.2961   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590    0.1840    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -2.3438   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603    0.2203   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -0.8916    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -3.0365    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -1.2857    2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -0.8736    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -3.3793   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -3.7255    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4979    0.2396   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179    1.3875   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946    0.2820   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5693   -0.4669   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -2.2738   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6675   -1.1701    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490   -2.1645   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574   -1.9448    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625    2.0344    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793    1.1343    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878   -1.9109   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0866    3.3365    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    2.7411   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    4.3122    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106    3.7392    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626    2.9246    2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    3.8732   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    2.7543   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    4.0647   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    1.2388   -2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    0.0567   -2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -0.2659   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093    2.1440   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    0.1654    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -2.1006   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -1.7344    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -3.3218    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497   -1.7194    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731   -1.5681    3.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -0.2009    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275   -1.5381    2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -3.9178   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  1  0  0  0  0
  5 49  1  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 50  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 23 30  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 28 31  1  0  0  0  0
 28 60  1  0  0  0  0
 29 32  2  0  0  0  0
 29 61  1  0  0  0  0
 30 36  2  0  0  0  0
 30 62  1  0  0  0  0
 31 35  2  0  0  0  0
 31 38  1  0  0  0  0
 32 35  1  0  0  0  0
 32 63  1  0  0  0  0
 33 37  2  0  0  0  0
 33 64  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  1  0  0  0  0
 36 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67197526

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
10 0.37
13 0.37
14 0.28
15 0.41
16 -0.15
18 0.2
19 0.12
2 -0.34
20 0.16
21 0.57
22 -0.14
26 0.3
27 -0.14
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.14
32 -0.15
33 -0.15
34 0.14
35 -0.15
36 -0.15
37 0.19
38 1.16
4 -0.34
48 0.15
49 0.4
5 -0.68
50 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
69 0.15
7 -0.84
8 -0.62
9 -0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 5 acceptor
1 5 donor
1 6 acceptor
3 18 24 25 hydrophobe
3 7 8 15 cation
5 7 10 11 12 13 rings
6 22 28 29 31 32 35 rings
6 23 27 30 33 36 37 rings
6 8 15 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
1

> <PUBCHEM_CONFORMER_ID>
04015A5600000001

> <PUBCHEM_MMFF94_ENERGY>
151.0951

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 18191844886608410360
1100329 8 18338238283401741629
11007060 377 18261406542022145400
11135926 11 18334856079152038021
11421498 54 17346037736635358531
11578080 2 17344333691655620298
12838862 33 18336250302634922581
13150687 139 18410859841190561006
13631057 29 18342736270077179113
13811026 1 18409729607471409850
14068700 675 17989202660067855153
14117953 113 18333453119083753293
14394314 77 18340492171393258401
1454969 45 18412824664063126941
14856354 85 15339119061039671781
15131766 46 15432318164163126254
15297060 5 18202286905466328339
15328829 1 17459776855084808246
15361156 5 18116165540186316326
15849732 13 17822014215987173094
15890870 6 18408321082470752631
18681886 176 18335698355849922953
19958102 18 18341062826312040022
20028762 73 18272369728790405630
20197701 30 18335138661776714632
21133410 90 17202491185271384939
23559900 14 18261673778776470961
3383291 50 18341894061598195706
392239 28 18341909484166002809
4258327 124 17822588213013718124
463206 1 18342173410834600703
484989 97 18264209296061898419
57527295 17 18196630940907873637
59755656 520 18260543437466989886
6009941 240 17240490229760038930
6086070 43 17131272506047322314
9896288 288 17915185606959090480

> <PUBCHEM_SHAPE_MULTIPOLES>
726.25
17.03
4.2
1.42
11.64
2.06
-0.23
-4.22
3.12
-1.67
-0.51
-0.9
0.14
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1575.842

> <PUBCHEM_SHAPE_VOLUME>
401.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$