52896475
  -OEChem-04242420473D

 47 50  0     0  0  0  0  0  0999 V2000
    4.3468   -0.4410   -1.4007 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067    1.2400   -1.3471 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -0.7704    1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    2.2647   -1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640    1.5867   -0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743   -0.3611    2.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    0.5660    0.7948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    2.3865    1.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218    0.4962    1.2548 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    1.4105    1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    2.6761    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    1.9372   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    1.0774    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -0.4601    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    1.4424   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    1.3397    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    2.1971   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -1.1457   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753    0.7484   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    2.2904   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    2.0522   -1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -0.1852   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036    0.0113    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -2.1739   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -2.7857   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -3.8285    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -2.3213   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -4.4072    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707   -2.8999   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -3.9430    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    1.6839    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    0.8459    2.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    3.2912    2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    3.2694    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    2.3814    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    1.0286    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    2.7661   -2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    2.3556   -2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    0.4499    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364   -1.0742   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935   -0.3623   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -2.6384   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157   -4.2009    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.5077   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -5.2189    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -2.5365   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632   -4.3926    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 36  1  0  0  0  0
 18 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52896475

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.24
10 0.3
11 0.3
12 0.09
13 0.12
14 0.62
15 0.1
16 -0.15
17 0.54
18 0.12
19 0.77
2 -0.33
20 -0.15
21 -0.15
22 0.29
23 0.57
24 -0.18
25 0.03
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.57
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 -0.57
7 -0.42
8 -0.73
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 8 donor
1 9 donor
5 1 7 14 18 19 rings
6 12 13 15 16 20 21 rings
6 2 9 13 15 22 23 rings
6 25 26 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
6

> <PUBCHEM_CONFORMER_ID>
032722DB00000001

> <PUBCHEM_MMFF94_ENERGY>
68.4882

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18338523035892537035
11014199 57 17398672788291798578
114674 6 18339920411701737835
11488393 25 18126008165349905694
11578080 2 17700411662035288264
12035758 1 18272640248069811778
12156800 1 17905920280295908990
12422481 6 18195534915516740202
12596602 18 17060048294563037133
13402501 40 18410579478441217399
13561361 72 18192436492245870675
1361 2 18336535067577655373
13726171 33 18051421961679030808
17138139 8 17269433872960572375
20511986 3 14923943491897529725
20764821 26 18338501032342452926
21033648 29 18340469123881511689
21197605 99 18055914535982823679
23559900 14 17684359564730543871
238 59 18123743154284831190
3052486 1 18263084473579599166
3298306 158 18337659820432687781
3737641 26 18126298449261458845
392239 28 18341334379476342839
469060 322 18042388262217137127
508706 21 18337952427717183967
5282274 181 18268712877553948505
6669772 16 18341884179010043594
86090 222 18410583889821270475
9795274 37 17760646962562291162

> <PUBCHEM_SHAPE_MULTIPOLES>
586.66
9.73
4.91
1.76
6.23
5.63
0.18
-3.96
0.69
-1.49
0.29
0.49
-0.73
2.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1254.799

> <PUBCHEM_SHAPE_VOLUME>
324.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$