70147304
  -OEChem-04232416153D

 62 65  0     1  0  0  0  0  0999 V2000
    6.2174   -1.5264   -0.1361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -0.2870    1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    1.6546    1.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8650    0.7106   -0.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -3.6827    0.2345 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -3.1243   -0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -0.9414   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992    0.4785   -1.4953 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -0.6581   -2.4306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5127    1.1037   -0.6263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1905    1.1104    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6483    0.8290   -1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3795    0.0927   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6249    1.4694    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747    0.4067    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587   -0.6271    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -0.6336    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    0.3401    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -1.9796    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -2.3832    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -1.3906    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -0.0350    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -1.8322    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -3.9826   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138    2.5865    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468    1.0201   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -0.4199   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898    2.3997   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347    0.1877    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    2.9470    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    3.3178   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655    0.7350    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    2.1145    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1165    2.1086   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7365    1.8347    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1511    0.1209    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7521    1.6676   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4913   -0.0765   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7636   -0.9197   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9621    0.0980   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3175    1.1871    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7347    2.5430    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9893   -0.2717   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572    1.4028    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667    0.4408    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -1.6221    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284   -0.6509   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -2.7351    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    0.6860    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   -5.0310   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    3.5826    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    2.5968   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    2.4196    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    0.9736   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3686    4.0195    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    4.3521   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    3.0206   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556    3.3113   -2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643    0.1005    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332    2.5405    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.2846   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -0.2204   -3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 43  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  2  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7 23  1  0  0  0  0
  7 27  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 54  1  0  0  0  0
  9 27  1  0  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70147304

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
12 0.27
14 0.27
16 0.28
17 0.08
18 0.08
19 -0.15
2 -0.36
20 0.31
22 -0.15
23 0.49
24 0.47
25 0.28
26 0.1
27 0.55
28 -0.14
29 0.18
3 -0.36
30 -0.15
31 0.14
32 -0.15
33 -0.15
4 -0.9
43 0.36
48 0.15
49 0.15
5 -0.62
50 0.15
54 0.4
55 0.15
59 0.15
6 -0.62
60 0.15
61 0.4
62 0.4
7 -0.63
8 -0.55
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 8 donor
1 9 donor
3 5 6 24 cation
4 7 8 9 27 cation
5 4 10 11 12 14 rings
6 17 18 19 20 21 22 rings
6 26 28 29 30 32 33 rings
6 5 6 20 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
042E5CE800000002

> <PUBCHEM_MMFF94_ENERGY>
122.2917

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.99

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 187 18412263918224396785
117089 54 10230940844808009140
12107183 9 7925622311599151521
12144603 126 17917154893563966953
12422481 6 17385726936791361678
12592606 108 9079111160042786777
12838862 33 18340758308244689384
13150687 139 18272943704373359846
13530399 1 18199755740296568665
13617811 41 18342171172302779880
13673619 4 12031788054967597179
14117953 113 18408892841254281836
14344974 52 18260263067746885269
14904525 67 18043523912291078725
15301273 46 9439407917613960979
15439362 3 18053376883982768216
15840311 113 18410857637682271975
16992727 255 18272365421375804359
1818759 1 11600004371715910589
19302320 297 17967535709141659660
20105231 36 8070036584076070000
20554085 129 18272078418665446618
20715895 44 18336551603043476068
21150785 3 17561362873099998533
21859007 373 17894901902802314724
23522609 53 17702401559296420833
3711267 37 18200042738316105945
4112364 45 16515687779246386165
4149490 64 18113903719766420675
445580 126 18333729117670952321
44880168 125 13623795181978686984
563151 248 13984664789033478489
57634706 306 18339636862493251896
6371009 1 18411984672051506048

> <PUBCHEM_SHAPE_MULTIPOLES>
639.37
26.88
3.79
1.31
57.2
1.88
-0.48
-22.54
-3.44
-5.43
0.16
-0.13
-0.34
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1362.893

> <PUBCHEM_SHAPE_VOLUME>
357.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$