69689531
  -OEChem-04202405113D

 80 84  0     0  0  0  0  0  0999 V2000
    6.6934    2.5976    0.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160    1.0314   -1.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168    0.0785   -0.5147 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -1.7542    1.7702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611    0.5954   -1.9829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6835   -0.3128    0.1879 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -0.8732    1.4648 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -2.9495    0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786   -3.3074   -1.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754   -0.8054    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -1.1600   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -0.6338    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -2.0099    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -0.1027   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    0.4003    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    0.4041   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    0.6664   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    1.2352    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523    0.1022   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -2.6194    1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    1.7598   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    2.3285    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    2.5908   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -2.1147    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0621   -0.2711   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8166    0.8590    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6751   -1.3776   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.4164    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982   -2.4612   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395   -1.1973   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1827    2.0563    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1843    0.8827   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0427   -1.3540   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256    0.8546    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7972   -0.2238   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   -0.7094   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9141    1.8537    2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    1.3471    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    0.5645   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    3.6762   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063    0.7694   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -2.1111   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -1.3514   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -0.3778    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -1.5981    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278   -2.1968   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -2.9223    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    0.8555   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -0.4685   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141    0.4227    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    1.4067    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -1.9242    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.0373   -2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097    1.0672    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -2.6201    2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -3.6602    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.9605   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    2.9738    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    3.4409   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1218    0.6532   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790    1.0797   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0962   -2.2634   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515    2.3166    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8303    2.9340    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7870    1.7545    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5200   -2.2155   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    1.4814    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8621   -0.2056   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8518   -1.3016   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    1.0292    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776    2.7613    2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8411    1.6352    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.8889   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -4.2247   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510    4.5962    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712    3.7856    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    3.5188   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9566    1.2092   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3088   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030    1.2259    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  1 40  1  0  0  0  0
  2 39  1  0  0  0  0
  2 41  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  4 52  1  0  0  0  0
  5 19  1  0  0  0  0
  5 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 19  2  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 28  1  0  0  0  0
  8 24  1  0  0  0  0
  8 29  2  0  0  0  0
  9 29  1  0  0  0  0
  9 73  1  0  0  0  0
  9 74  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 15  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 53  1  0  0  0  0
 18 22  2  0  0  0  0
 18 54  1  0  0  0  0
 20 24  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  2  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  1  0  0  0  0
 28 34  2  0  0  0  0
 29 30  1  0  0  0  0
 30 36  2  0  0  0  0
 31 37  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 35  1  0  0  0  0
 32 65  1  0  0  0  0
 33 35  2  0  0  0  0
 33 66  1  0  0  0  0
 34 38  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 39  1  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 38 39  2  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69689531

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.36
10 0.14
13 0.27
14 0.37
15 0.37
16 -0.14
17 -0.15
18 -0.15
19 0.55
2 -0.36
20 0.41
21 -0.15
22 -0.15
23 -0.15
24 0.48
25 0.18
26 -0.14
27 -0.15
28 0.31
29 0.41
3 -0.79
31 0.14
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
38 0.08
39 0.08
4 -0.9
40 0.28
41 0.28
5 -0.85
52 0.36
53 0.15
54 0.15
57 0.15
58 0.15
59 0.15
6 -0.63
60 0.4
61 0.4
62 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.62
73 0.4
74 0.4
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 37 hydrophobe
1 4 cation
1 4 donor
1 5 donor
1 9 donor
3 7 8 24 cation
3 8 9 29 cation
4 3 5 6 19 cation
6 16 17 18 21 22 23 rings
6 25 26 27 32 33 35 rings
6 28 30 34 36 38 39 rings
6 3 10 11 12 14 15 rings
6 7 8 24 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
26

> <PUBCHEM_CONFORMER_ID>
042760BB00000001

> <PUBCHEM_MMFF94_ENERGY>
162.1345

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.303

> <PUBCHEM_SHAPE_FINGERPRINT>
10391435 84 16298392353786922795
10580692 12 18341331176037070287
11181472 205 18059866004446971153
13165053 68 18197776811974961415
13617811 41 17748827427781875060
13811026 1 18343865536784259625
14117953 113 18040444300427086044
14170010 4 18187363220908689739
14747281 78 15141260866301729148
14849402 71 18410572912138225217
15183329 4 17313105241806766365
15328829 1 17846498149383182065
15439362 3 18050004699733594400
15461852 350 16702008778940225117
15840311 113 18410856577226302340
15849732 13 18059853961321379535
16992787 43 18334016094384900116
18365409 1 18270115846187152975
24771293 8 17967533471573714303
3633792 109 18409451405376187184
394071 54 18333733520371360648
4093350 32 18272652324932746438
437795 51 18260547827018251730
5109719 28 17676490553120776428
6081469 158 15626230108795357180
70251023 43 18195526979198418210

> <PUBCHEM_SHAPE_MULTIPOLES>
797.16
29.4
3.11
1.63
37.06
0.06
-0.26
6.71
5.73
-5.44
-0.49
0.49
-0.13
-1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1723.683

> <PUBCHEM_SHAPE_VOLUME>
434.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$