45923777
  -OEChem-04192407443D

 41 42  0     0  0  0  0  0  0999 V2000
   -4.4016   -1.5366    0.5022 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -1.5572    1.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230   -2.5563   -0.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007    0.2637   -0.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   -2.0327   -0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -1.4587   -0.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036    0.0704    0.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -0.2237   -0.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140    0.0265    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -0.3982    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8962    0.1524   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943    1.1338    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4587    1.3859   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569    2.3671    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -0.9005   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2390    2.4931   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    0.6220    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    1.6988    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -0.5753   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7475    0.3811   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783    1.5783    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -0.6957   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    0.7500    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155   -0.9883   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446   -1.8302   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -0.0999    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    0.4669   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744   -0.6947   -1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    1.0593    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0662    1.4847   -2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852    3.2297    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6764    3.4536   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.9970    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.6378    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -1.4296   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102    2.4205    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056   -1.6533   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    1.7264    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633   -1.7996    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3027   -1.2056   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7071   -0.9044   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 23  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45923777

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.45
10 0.42
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.57
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.65
20 0.08
21 -0.15
22 -0.15
23 0.3
24 0.28
25 0.42
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.06
4 -0.36
5 -0.57
6 -0.91
7 -0.37
8 -0.51
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
6 17 18 19 20 21 22 rings
6 9 11 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02BCBDC100000001

> <PUBCHEM_MMFF94_ENERGY>
52.9054

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.696

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18411981351872811953
10577160 183 17274815814426781942
10666366 153 18059864935732779188
10670039 82 18130503046657616601
10674148 151 18187080664428376658
11315181 36 18408604782060628533
11408170 132 18409455800367629388
12091667 2 18408887364743561587
125118 31 18334858355522290676
13885169 127 18410292510507140830
14251752 14 18344144795868971440
14856354 85 16298391288065626203
14933364 13 18410012156553895656
15142383 8 18409727349320866724
15183329 4 18341610399981354528
15461852 350 18131066069704031727
15778101 99 18410012126847723305
16120349 189 17460296778298912493
17093844 174 18334856138748784787
17780758 139 12468354631812772229
17844677 252 18337115682283093849
195137 175 18187653518123234436
20281389 69 18271807972943004136
21054139 6 12175620676533132429
21150785 3 14117794730587226856
21315763 28 18341894142642898358
220451 1 15936403460029821730
23081809 10 17822009847910590910
2838139 119 18201717349578619417
28498 318 18271808995994481622
4073 2 18187087303920795706
4144715 1 18042975465544643944
444735 82 18265051513532106812
4938544 92 16732697234755099253
531348 171 18131628989672342199
59682541 35 8286191735633381782
6009941 240 18114185232874700745
9953998 17 8718830907914594679

> <PUBCHEM_SHAPE_MULTIPOLES>
459.34
26.08
2.29
0.99
29.29
0.11
0.11
6.29
-3.34
-3.91
0.14
-1.51
-0.01
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
949.983

> <PUBCHEM_SHAPE_VOLUME>
262

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$