46861528
  -OEChem-04192415523D

 55 59  0     0  0  0  0  0  0999 V2000
    1.4199   -3.7055   -2.8247 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.8103    1.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807   -1.1870    0.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -1.1798    1.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.3293    0.8134 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    0.5211    1.5479 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.5687    1.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    0.6413    0.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -2.6363    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.7491    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -0.7120    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.2810    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456    1.2476   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -3.2163   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -1.5449    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    0.5717    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    2.0327   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    0.1897    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -1.0940    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620    1.0225    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    1.4594   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -4.2127   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -2.8501   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080    3.1043   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    2.5315   -2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    3.3398   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -4.5698   -1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -0.0465    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850    0.7176    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3805    0.4170    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1470    1.7363   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5382    1.1354    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3046    2.4546   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5002    2.1542   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231   -3.1037    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -2.8874    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -1.2801    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823   -1.4194    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -2.5336    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.2364    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242   -1.7928    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125    2.0229   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    0.8287   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -4.6543    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -2.1214   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9837    3.7369   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    2.7381   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    1.6039   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    4.1647   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -5.2977   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4306   -0.3691    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2501    1.9803   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4690    0.9021    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2778    3.2422   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4020    2.7123   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3 28  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  8 48  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  2  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 27  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 51  1  0  0  0  0
 31 33  2  0  0  0  0
 31 52  1  0  0  0  0
 32 34  2  0  0  0  0
 32 53  1  0  0  0  0
 33 34  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46861528

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.08
10 0.32
11 0.12
12 0.57
13 -0.15
14 -0.18
15 -0.15
16 -0.15
17 0.23
18 0.12
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.11
24 -0.15
25 -0.15
26 -0.15
27 -0.11
28 0.54
29 0.09
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
39 0.15
4 -0.48
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.37
49 0.15
5 0.31
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.42
7 -0.23
8 -0.55
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 8 donor
5 1 14 22 23 27 rings
5 5 6 7 13 17 rings
6 11 15 16 18 19 20 rings
6 13 17 21 24 25 26 rings
6 29 30 31 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CB0CD800000001

> <PUBCHEM_MMFF94_ENERGY>
103.1393

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 140 17773599304275336527
10673678 19 18335144197725997097
10906281 52 18408612469883400803
11181472 205 17416971609333449105
11621639 307 17467641829104804924
12539765 74 18335143072766442307
13150687 139 18272380771884306430
13533116 47 17417238811875241923
13540713 5 17057820511974454387
13782708 43 10592039155467258665
14117953 113 18410579470610945084
14118638 360 17560520595980796673
14294032 229 18268430316098627282
15082195 135 18267595619121312223
15392192 104 18341897399246240235
15419008 145 17168687649590543828
15475509 35 10375865255976175533
15484559 13 18130788945355462558
15840311 113 17749108872835874925
17980427 23 17822854302736968647
20554085 129 18273492398992267008
20715895 44 18187083966535988528
21583282 1 17846776295570471261
21716022 299 16914830128720954230
21792965 20 9798853554427629311
25269216 80 17559947908840468173
27425 322 18040997379623189834
3411729 13 18260830380205658187
345986 75 9727089607340612926
34797466 226 18335987455279255013
4093350 32 18341613664451885605
4112364 45 16588318227358441391
4169191 19 18260264132419499605
439807 62 11815901163077827793
44880568 143 18191863419845920949
45377200 153 14907600373602825773
46194498 28 18196651800740869863
5109719 28 18187377532051424457
57359948 33 18267302037412944805

> <PUBCHEM_SHAPE_MULTIPOLES>
666.91
21.13
4.99
1.94
39.48
5.15
-0.85
-26.41
-1.47
-5.67
-4.22
-2.36
0.73
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1456.207

> <PUBCHEM_SHAPE_VOLUME>
362.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$