76382332
  -OEChem-04252410233D

 53 56  0     1  0  0  0  0  0999 V2000
   -3.3471   -1.5033    1.6861 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    1.8241    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406    2.4353    1.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868    0.0284   -0.5897 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.8294   -0.1653   -0.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458    1.5668    1.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -0.2125   -0.1596 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1899   -1.7199    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366   -2.0860    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089   -0.7812    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665    0.1886   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9695    1.4344   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4152    1.6291   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    0.6861   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    0.1745    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725    1.0549    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -1.1927    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    0.5804    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -0.7968    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -1.6750    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    0.4192    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665   -0.9376    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236    1.5121    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979    0.8081   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915   -0.1500   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -1.8936   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0801   -1.5015   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2551    0.2735   -2.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    0.3045    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -2.2920   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -1.9716    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7358   -2.5354    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015   -2.8127   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940   -0.3247    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4147   -0.9657   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -0.3186   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    1.2671   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    2.0063   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8109    1.8654    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -1.0679   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143    1.2347   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281    1.1556   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6297    2.6984   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    2.1261    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -1.9150    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -2.7466    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846    2.4961    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720    1.8634   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -2.9571   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6148   -2.2618   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2344    0.4768   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049    1.1769   -3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3739   -0.5012   -3.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 40  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76382332

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.2
10 0.27
11 0.3
12 0.27
14 0.54
15 0.09
16 -0.15
17 -0.15
18 0.12
19 0.1
2 -0.57
20 -0.15
21 0.09
22 0.1
23 0.54
24 -0.15
25 -0.14
26 -0.15
27 -0.15
28 0.14
3 -0.57
4 -0.81
40 0.37
44 0.15
45 0.15
46 0.15
47 0.37
48 0.15
49 0.15
5 -0.73
50 0.15
6 -0.55
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
5 4 7 8 9 10 rings
6 15 16 17 18 19 20 rings
6 21 22 24 25 26 27 rings
7 1 6 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
4

> <PUBCHEM_CONFORMER_ID>
048D807C00000008

> <PUBCHEM_MMFF94_ENERGY>
83.4485

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 1 14491569242317221023
10554248 39 18040723563110816254
10670039 82 17604140459621304613
10763959 59 16732986435518347156
10835480 77 18187368774850295996
11135609 187 18040147427080541490
11135926 11 18335701599235975051
11315181 36 18409732880769239097
12236239 1 18335425651771066946
12838862 33 18337382834524859384
13782708 43 17346876754128058458
13914758 101 17240478091860362182
14251764 18 18412265043537567240
14856354 85 11241979178722243075
14933364 13 10735879465604586682
15142383 8 16225763017844349132
15183329 4 18040995124896766682
15461852 350 17917998287057765052
15716309 27 10879993553472404503
1577012 14 18340776961794064336
17093844 174 16443067231113024201
17780758 139 12463568496441504631
190975 80 12895060847470987607
19377110 9 12679459806876675355
19611394 137 12175616321467955911
19958102 18 18187086109471656574
20105231 36 10303823107395758532
20511986 3 18186798110919521826
21033648 29 15140965101362441653
21150785 3 18343864437652335892
21792961 116 18259702299215337947
21792965 106 17096907110416876108
21859007 373 16805311194113412204
23081809 10 18342464712142557632
23559900 14 18337389451962226297
24771293 8 18411706487373321148
2747138 104 13902187101671636994
2838139 119 16515401876664613951
3009799 131 18259701216012744782
3633792 109 18040711442259243586
4015057 19 18337116773131493321
4073 2 17750248040371527090
4093350 32 14851872639754904944
4169191 19 18187657941871003364
4760202 70 14188138245858326233
59755656 520 17749400252344638091
6009941 240 17023190448491099970
6328613 192 18186523215584360016
9953998 17 11887959874086925055
999808 66 12823292420907122661

> <PUBCHEM_SHAPE_MULTIPOLES>
553.39
23.81
2.12
1.52
28.65
0.18
0.45
-2.02
11.05
0.55
-0.47
-3.34
-0.26
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1180.189

> <PUBCHEM_SHAPE_VOLUME>
308.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$