25015677
  -OEChem-04232419333D

 74 78  0     0  0  0  0  0  0999 V2000
   -5.3629   -2.6612   -2.1735 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146   -0.6384   -2.3414 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7438   -1.9350   -0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789    2.3250   -0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    4.5861    0.8520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.2796    0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671   -3.1184    0.2930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5077    0.0052    0.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905    0.8661   -0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    0.0938   -0.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    2.8883    0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    2.9604   -0.1511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -1.7650    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -3.2815    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -1.3063    2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -3.5613    1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051   -2.2897    2.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -2.1265   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    0.1096    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184   -1.6426   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869   -0.4498   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -1.7392   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102   -0.7074    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784    0.7268    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775   -2.9158   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -1.9186    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694   -1.2241   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2707    2.1214    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139   -4.2766    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    2.2036   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5647    0.6162    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    1.4635   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    1.8517   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    2.5963   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    3.0444    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    1.0313   -1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    3.4168    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    1.4037   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    4.5268    2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -1.4653    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -3.6617    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -3.7973   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -1.3772    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509   -0.2762    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -4.4335    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -3.7698    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.8832    2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -2.4846    3.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893   -2.2215   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703   -3.1369   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    0.2969   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -1.9896   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262   -1.5930   -2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7086    0.1757    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8864   -0.8861    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835   -3.8148   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -2.7583   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -1.6982    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7315   -2.0878    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -0.5712   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1861    2.6982    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608   -4.4594    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200   -5.1819    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -4.1461    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0770    1.3752    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1401    1.0621    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3062   -0.1279    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    3.9516    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    3.6911    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.1154   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959    0.7610   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    3.8511    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437    4.2003    2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    5.5304    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 27  2  0  0  0  0
  4 32  2  0  0  0  0
  5 37  1  0  0  0  0
  5 39  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  2  0  0  0  0
  9 30  1  0  0  0  0
 10 21  1  0  0  0  0
 10 32  1  0  0  0  0
 10 60  1  0  0  0  0
 11 28  1  0  0  0  0
 11 30  2  0  0  0  0
 12 30  1  0  0  0  0
 12 34  1  0  0  0  0
 12 68  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 24  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 28  2  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
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
 35 37  1  0  0  0  0
 35 69  1  0  0  0  0
 36 38  2  0  0  0  0
 36 70  1  0  0  0  0
 38 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25015677

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.34
10 -0.73
11 -0.62
12 -0.6
13 0.37
18 0.37
19 0.41
2 -0.34
20 0.74
21 0.3
24 0.12
25 0.27
26 0.27
27 0.57
28 0.16
29 0.27
3 -0.57
30 0.72
31 0.3
32 0.54
33 0.09
34 0.1
35 -0.15
36 -0.15
37 0.08
38 -0.15
39 0.28
4 -0.57
5 -0.36
6 -0.84
60 0.37
61 0.15
68 0.4
69 0.15
7 -0.81
70 0.15
71 0.15
8 -0.48
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
4 9 11 12 30 cation
5 13 14 15 16 17 rings
6 33 34 35 36 37 38 rings
6 7 21 22 23 25 26 rings
6 9 11 19 24 28 30 rings
7 6 8 18 19 20 24 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
7

> <PUBCHEM_CONFORMER_ID>
017DB57D00000001

> <PUBCHEM_MMFF94_ENERGY>
144.6023

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.912

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 15825761026762462696
10305334 12 17691408512618039476
117089 54 17768264414577190646
12107183 9 18130240280706302585
12128747 34 18261956361806602542
13782708 43 18333449845849201013
14040221 126 17259037019484126135
14068700 675 18131350821176604800
14394314 77 18338519634226022696
15001296 14 18040434425780346458
15183329 4 18260832600893913946
15351339 4 18187079517060659770
15361156 5 18125456429957079757
15927050 60 17976257933327369773
16067689 302 18262245542161098035
16628084 112 18188211991971217956
17627616 140 17970062236453770874
18393751 57 16405037559567147577
19311894 1 18268712710098424408
19315092 285 16771266079031734189
19958102 18 18040150738441719822
20775438 99 17693350636341442495
21458453 9 11095876086212961878
21792938 131 18336255800288085571
23559900 14 17975975680750672797
23569943 247 18409168792713295243
32027 91 18343291583383822877
3383291 50 18334015007742759794
3729539 64 18186798075926936635
4015057 19 18340487888524269788
4073 2 18119536676759654312
45266715 3 18048294928395593214
50080093 196 17176304885764237042
6201320 77 17461757088195057203

> <PUBCHEM_SHAPE_MULTIPOLES>
735.58
17.88
5.96
1.83
10.28
1.99
0.47
-13.43
-4.87
4.35
2.54
-0.43
-1
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1580.81

> <PUBCHEM_SHAPE_VOLUME>
404.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$