6442821
  -OEChem-10201908353D

 77 80  0     1  0  0  0  0  0999 V2000
    1.7757    1.9536   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -1.2420   -0.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -0.3270   -0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -0.5647    0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354    2.7292    0.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576   -3.3806   -1.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -0.9508    0.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    1.1113   -0.7125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9061   -0.3467   -0.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3727    0.1286   -0.3466 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0319    1.5020   -0.9102 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2767   -0.8499   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    1.7741    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -1.4827   -0.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1413   -0.2571   -0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5410    0.8902    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    2.5087   -0.5320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8507   -2.7590   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    1.2142   -2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    1.9800   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541   -2.7372    0.0658 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7352    0.5155   -0.5722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9495   -3.3430    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -1.2294   -0.2591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6596   -0.5199   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    0.3368    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134   -3.0726    1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118    0.8084   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.0976    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0335    1.5096   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8409   -1.6256    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501   -1.9443    1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3114    2.3876    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3638    2.7527    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6366    3.6277    2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -0.4142    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    0.1582    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    1.4628   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.0249   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -1.8387   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    2.4459    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    2.4470   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -1.7246    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    0.1144   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    0.4969    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    1.5455    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099    3.4772   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -2.5935   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568   -3.5134   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    0.7211   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    0.7633   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    2.2628   -2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    2.6154   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5166    2.0336   -2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538    0.1530   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -4.4220    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -3.2368    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -1.1178   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8818   -0.3405    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566   -1.1601   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    0.7000    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    0.9524    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754   -2.5289    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -4.1462    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -2.8484    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    3.3748    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320   -4.3303   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575    0.6156   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733    1.4532   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8042    1.2716   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928   -2.6799    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288   -1.6267    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -2.9743    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2962    2.8459    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    2.2958    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    3.8595    2.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5965    4.1282    2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  5 66  1  0  0  0  0
  6 21  1  0  0  0  0
  6 67  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 11 17  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  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
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 18 23  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 25 28  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 29  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 30  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 34  1  0  0  0  0
 33 74  1  0  0  0  0
 34 35  2  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6442821

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.56
10 0.28
11 0.28
14 0.28
15 0.28
17 0.28
2 -0.56
21 0.28
22 0.28
24 0.28
26 0.14
28 0.14
29 -0.12
3 -0.56
30 -0.29
31 0.5
32 -0.3
33 -0.15
34 -0.15
35 -0.3
4 -0.56
5 -0.68
6 -0.68
66 0.4
67 0.4
7 -0.57
70 0.15
71 0.06
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
77 0.15
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 32 hydrophobe
1 35 hydrophobe
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
6 1 8 9 10 11 12 rings
6 3 10 11 17 20 22 rings
7 2 8 9 13 14 15 16 rings
7 4 14 15 18 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00624F4500000001

> <PUBCHEM_MMFF94_ENERGY>
117.7911

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.166

> <PUBCHEM_SHAPE_FINGERPRINT>
11331351 85 17530964665888751820
12047536 79 17632285805746104288
12107183 9 18335137570559583459
12144603 126 18259709991380218308
12236239 1 18188208809680260350
12717326 25 17313111813365167187
13073987 5 18189898793311683071
13533116 47 18262514931394405090
13782708 43 17604420916274404342
13811026 1 18413388739736011703
14394314 77 18261107461425381474
15021287 119 17167867478461324789
15183329 4 18113891693472070423
15439362 3 18123757457559550877
1577012 14 18260833734801917860
16112460 7 18339928091746848001
16120349 21 18334854996276960422
20028762 73 18410290325081807634
21130935 74 18334855069544956522
21774942 28 17774444875924592017
21987440 362 18045219333160778789
23522609 53 17970092078039745700
23559900 14 18269835474710412520
23569943 247 17168687653267736274
4073 2 17751082612045047978
4144715 1 18336560411821609195
444769 64 18113901542122224081
5085150 59 18201716245703348887
5104073 3 18336547208753836472
559249 180 18335980943349828607
6058803 2 18045509865342002628
6086070 43 17988641951738949513
6299153 45 18334576806982126617
6673363 416 9006765532376308290
99344 41 18412823564673487318

> <PUBCHEM_SHAPE_MULTIPOLES>
679.2
22.63
4.09
1.46
10.32
0.86
-0.26
-4
-8.08
-6.71
-1.07
-0.27
-0.53
-3.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1406.731

> <PUBCHEM_SHAPE_VOLUME>
382.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$