17548528
  -OEChem-04242422063D

 42 45  0     0  0  0  0  0  0999 V2000
   -2.7880    2.5826   -0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    1.2334   -0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -0.6657    0.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.3277   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -1.8905   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -0.2572   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -1.6563   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    1.7265   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -0.5415    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -3.0597    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    0.4364   -2.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173    2.1771    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -1.6463    2.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -2.9426    1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    1.4848   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    3.2940    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    1.9093   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    3.7186    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    3.0262    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -0.1497   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -0.7854    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -0.9071   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -2.1785    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -2.3002   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -2.9359   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -2.4130   -2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    0.4434    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -4.0336    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    1.0767   -3.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212    1.0605   -2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682   -0.2762   -3.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -1.5992    3.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -3.8194    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    0.6412   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876    3.8431    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    4.5873    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    3.3611    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -0.2204    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666   -0.4170   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -2.6737    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -2.8899   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625   -4.0206   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17548528

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 -0.11
11 0.18
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.17
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.15
27 0.15
28 0.15
3 0.33
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.24
40 0.15
41 0.15
42 0.15
5 -0.2
6 -0.18
7 -0.15
8 0.57
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
5 3 4 5 6 7 rings
6 12 15 16 17 18 19 rings
6 20 21 22 23 24 25 rings
6 3 5 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
010BC4F000000001

> <PUBCHEM_MMFF94_ENERGY>
79.9912

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17903622004578797100
107951 10 16681525735258515750
11582403 64 16106620113583747861
12035759 4 17546697397798287141
12156800 1 15682732675311133836
12422481 6 16028471405184499082
12553582 1 18342178826065466452
12788726 201 17911246018505761208
13402501 40 17829892388256163642
13583140 156 16837154386847317899
14081887 123 18126830613685835946
14114207 22 13893800872809343094
1420 336 18194401095916848498
14659021 117 18052810348374797214
14787075 74 17972616389776128497
15635459 17 18121500412504516446
16752209 62 17690837861477351444
17974551 9 17689483563835982019
18981168 100 8718554882597144230
19930381 70 18269545212531333975
20578428 11 12908613690268736003
20600515 1 18044633348991331984
20775438 99 17908387554562211903
20905425 154 17536849423881727283
21197605 99 15887725142285058570
21285901 2 17536580061304070151
21315764 21 16808686535517372078
23559900 14 17104210328689425185
23728640 28 17695915431864486470
238 59 17981308303538802846
2748010 2 17758955213593840664
35225 105 17829351093443498383
445580 8 17183616598821525192
5282274 181 16392415234218479994
6287921 2 16971434460149922778
6438718 38 17698179352292243378
6443956 14 17541117780056596987
70251023 43 18200037376978173223
81228 2 18125154944706027088
9925002 15 16464416121998481319

> <PUBCHEM_SHAPE_MULTIPOLES>
497.77
5.55
4.8
2.11
2.15
1.8
-0.22
-2.63
-2.59
1.28
1.83
-1.45
-0.89
1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1111.736

> <PUBCHEM_SHAPE_VOLUME>
264.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$