72676363
  -OEChem-04192403303D

 66 70  0     1  0  0  0  0  0999 V2000
    1.7103    5.3109   -0.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    4.3573   -1.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883   -0.8969    1.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937   -4.6660   -0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    2.8648   -0.4331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    1.2029    0.7302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411    0.0719    0.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    1.6537    0.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7158    2.4304    0.5081 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2674    3.4207   -0.6212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5560    1.3376    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    1.6590    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    4.8947   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    3.3092   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    2.3503   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    1.6699    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    0.9707   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458    0.0391    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    0.9924    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    0.2932   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.3042    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0786   -1.6895   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3917   -2.5458    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0207   -2.7241   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -3.8431    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721   -3.9559   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580   -0.3903   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283   -1.0252    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8005   -0.9742   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176   -2.3211    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125   -0.8094   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911   -3.4012   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7859   -1.8895   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2752   -3.1854   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740   -4.8150    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    0.8292   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    2.9136    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420    3.1928   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    0.4238    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    2.1438    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    5.1100    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401    5.4906   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529    2.9174    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    1.9759   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    2.2027    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    0.9514   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    6.2590   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529    1.0100    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -0.2391   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    0.9829    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8769   -0.9616   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1344   -2.0662    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650   -2.7734    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4745   -2.3833   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0402   -2.9793   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539   -3.8048    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658   -4.7047    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925   -4.8794   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -3.9681   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -2.4739    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4222    0.1954   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7858   -1.7216   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8825   -4.0228   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -5.8859    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -4.4836    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298   -4.3290   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 47  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  2  0  0  0  0
 17 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 29  3  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72676363

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.68
10 0.22
11 0.3
12 -0.11
13 0.28
14 0.57
15 0.36
16 -0.15
17 -0.15
18 0.69
19 -0.15
2 -0.57
20 -0.15
21 0.07
22 0.2
27 -0.07
28 0.12
29 -0.2
3 -0.57
30 -0.15
31 -0.15
32 0.08
33 -0.15
34 -0.15
35 0.28
4 -0.36
45 0.15
46 0.15
47 0.4
48 0.15
49 0.15
5 -0.51
50 0.37
6 -0.66
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.55
8 0.22
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
4 5 8 9 10 rings
5 22 23 24 25 26 rings
6 12 16 17 19 20 21 rings
6 28 30 31 32 33 34 rings
6 5 6 8 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0454F40B00000001

> <PUBCHEM_MMFF94_ENERGY>
103.0495

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.117

> <PUBCHEM_SHAPE_FINGERPRINT>
10100884 174 18334292064042485818
11135609 201 9871476396242351057
11393246 34 18412826858780878472
117089 54 18411704292054000846
11761917 116 18412270558307659670
11963148 33 18190459356039469130
12013929 94 18343022186804110082
12124843 1 17822288041669684799
12342043 65 18201711864837025648
12539747 164 18268434542447069657
12645989 146 18410298016343932474
13248334 5 18050287260741087792
1361 4 18411420627107894018
13782708 43 18342459202047598592
13947947 140 18272661125205009738
14068700 675 18413111684217845249
14344974 204 18413672396335114862
14359421 15 18113329799976038571
14931854 50 17458343026706413690
15152005 304 18340216257866829230
15152005 77 18060697286782751751
15274700 232 18340212895039247054
15448158 6 18411131450579543026
15510800 12 18272931605033287606
15705408 1 17385731322270281764
16126227 98 9439401333002036079
16990366 60 18412541016492360554
19301676 85 18262238931895284203
20771845 35 18342449379057453928
20775438 99 17757267454654978162
208703 8 18411130351147478166
21307412 95 18336819798029378357
21585483 132 18115298961694520802
21867126 195 18343580734031412054
23569914 152 18054480747762583335
24983565 74 17973155133527303818
255183 451 18408886261132671708
32027 91 18339643472716614657
3504750 166 18343025476300952233
5718773 13 18413388731014169010
7970288 3 18410292536008036195

> <PUBCHEM_SHAPE_MULTIPOLES>
681.86
25.74
7.57
1.17
22.22
0.75
0.14
-44.66
-3.9
-3.15
-1.65
0.58
0.02
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1461.829

> <PUBCHEM_SHAPE_VOLUME>
373.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$