69993340
  -OEChem-04192418553D

 69 70  0     1  0  0  0  0  0999 V2000
    6.2869    1.0661   -2.1571 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    0.1595   -2.6251 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570    2.3191   -2.5638 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    2.4731    0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    1.5084   -1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    0.8951    2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -1.7532    0.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    1.1504    0.6237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9676    1.0431   -1.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    2.0371    0.8833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355   -0.8971    0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7756    0.5329   -0.1822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6366   -2.0773   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137   -0.9775    1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -3.3219   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890    1.4599   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -3.1322   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -2.3801   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    1.5903    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -3.7217    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -2.2173   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1938    1.7776   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    2.2456    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -2.8068    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -3.5592    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -1.7402   -2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2006    1.4936   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -2.6331    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    1.3679    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    1.2577    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    1.2699   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    1.1412    2.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    1.1656   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243    1.0367    1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340    1.0492    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468    1.1775   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178   -1.3068   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    0.5158   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -2.6173    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   -1.2275   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -2.3038   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932   -2.0075    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6172   -0.3664    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -0.6363    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -3.5916   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -4.1843   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    1.3189    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160    0.2124   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -4.3100    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -1.6351   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    1.8607    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795    3.3227    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9648    2.8480   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5964    1.4799   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -4.0215    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -1.4656   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -2.4117   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.8184   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4324    0.4244   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8197    1.7968    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1314    2.0378   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    2.4592    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -2.0030    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -2.1639    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841   -3.6047    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154    1.3266   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    1.1330    3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    0.9462    2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    0.9666    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 29  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 39  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 47  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 48  1  0  0  0  0
 10 23  1  0  0  0  0
 10 29  1  0  0  0  0
 10 62  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 26  1  0  0  0  0
 19 23  1  0  0  0  0
 20 25  2  0  0  0  0
 20 49  1  0  0  0  0
 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 66  1  0  0  0  0
 32 34  2  0  0  0  0
 32 67  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69993340

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.34
10 -0.73
11 0.27
12 0.36
13 0.27
15 0.14
16 0.57
17 -0.14
18 -0.14
19 0.57
2 -0.34
20 -0.15
21 -0.15
22 0.3
23 0.36
24 -0.14
25 -0.15
26 0.14
28 0.14
29 0.54
3 -0.34
30 0.09
31 -0.15
32 -0.15
33 -0.14
34 -0.15
35 -0.15
36 1.16
39 0.36
4 -0.57
47 0.37
48 0.37
49 0.15
5 -0.57
50 0.15
55 0.15
6 -0.57
62 0.37
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.9
8 -0.73
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 donor
1 9 donor
6 17 18 20 21 24 25 rings
6 30 31 32 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
042C037C00000001

> <PUBCHEM_MMFF94_ENERGY>
68.9417

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.748

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 17102331164754204514
12788726 201 17832147491274037910
13165053 68 15503801796104375113
13383668 262 13036890129113394957
13402501 40 17774453779733941084
13617811 41 18409164398956840149
14114211 68 18336840709887142694
14251757 17 17489596709709682946
14840074 17 17530966920651032060
15790856 291 18054221304533543735
20764821 26 18267843052308846187
27425 322 17094961043981768601
3052486 1 18337948021565456784
3298306 158 18411978074754372753
338550 245 18335132099362144306
508706 21 18129098007745512303
513532 50 16414897708760052634
5265222 85 18265054815670588085
57359948 33 17896872150594239381

> <PUBCHEM_SHAPE_MULTIPOLES>
681.51
15.23
4.41
2.39
16.74
4.28
-0.62
-13.99
-3.92
0.25
0.38
-3.5
-0.31
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1413.313

> <PUBCHEM_SHAPE_VOLUME>
389.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$