54729565
  -OEChem-04262405413D

 64 65  0     1  0  0  0  0  0999 V2000
    0.1318    2.3241   -2.3359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    4.3857   -0.4325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    2.3301    0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -1.8684   -2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120   -3.6318   -0.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -0.2411    2.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    2.1458    2.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -0.9669   -1.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    0.6855    0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0949   -1.4232   -0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -0.1370   -0.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -1.4395   -0.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752    0.0769    0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8895    0.4433    0.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766   -0.1023   -0.5658 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1954    0.5007   -0.8749 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2233    2.0231   -0.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6202   -1.6254   -0.8267 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0353    0.2902    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343   -2.2217   -0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1183   -1.9514    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221   -0.5660    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191    2.6420   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292    2.7541   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    1.6513    1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -0.8239   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -1.4371    0.3937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3573   -2.8421    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201   -0.3629    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -0.6041   -0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3223   -0.1207   -2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6791   -0.3949    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5407    0.4857    1.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4724    0.0219    2.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    0.3425   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    0.3049   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -2.1469   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -1.8178   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -2.1342    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -2.6782    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.0756    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    2.2416    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    2.4333   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    2.5675   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    3.8344   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512   -1.4457   -2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525   -3.9909   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003   -0.8114    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474    0.6194    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3424   -3.4955   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -2.8305    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -3.2916    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -2.2316   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820   -1.6774   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835   -0.2916   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -0.6414   -2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068    0.9527   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1252    0.9442    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1816    1.5202    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8171   -1.0133    2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    0.0600    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0874    0.6547    3.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9305    0.8489   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4991    1.0146    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 46  1  0  0  0  0
  5 20  1  0  0  0  0
  5 47  1  0  0  0  0
  6 22  1  0  0  0  0
  6 49  1  0  0  0  0
  7 25  2  0  0  0  0
  8 26  2  0  0  0  0
  9 29  2  0  0  0  0
 10 32  2  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 11 41  1  0  0  0  0
 12 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 53  1  0  0  0  0
 13 30  1  0  0  0  0
 13 32  1  0  0  0  0
 13 58  1  0  0  0  0
 14 33  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54729565

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.29
10 -0.57
11 -0.73
12 -0.73
13 -0.73
14 -0.99
15 0.14
16 0.3
17 0.28
18 0.28
19 -0.12
2 -0.29
20 0.28
21 0.14
22 -0.06
23 0.58
25 0.71
26 0.57
27 0.36
29 0.57
3 -0.43
30 0.36
32 0.57
33 0.33
4 -0.68
41 0.37
46 0.4
47 0.4
49 0.45
5 -0.68
53 0.37
58 0.37
6 -0.53
63 0.36
64 0.36
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 donor
1 12 donor
1 13 donor
1 14 cation
1 14 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 15 18 19 20 21 22 rings
6 3 15 16 17 19 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
40

> <PUBCHEM_CONFORMER_ID>
03431B5D00000001

> <PUBCHEM_MMFF94_ENERGY>
80.586

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.231

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 16732977623110397429
10692045 39 18410858746400973451
11456790 92 18114186311655706489
11646440 116 18335417941682245907
12166972 35 18341897385443583433
12422481 6 18201712912613496589
12616971 3 18412541042288538263
12788726 201 18187646852407538548
13150687 139 10375589356785270568
13533116 47 18343019986593950874
13617811 41 11239995659799119427
13692114 37 18187928426185387203
13782708 43 17530683225957139019
15183329 4 16773806900739000713
15419008 47 17749109955193878053
1577012 14 18341900736103376829
15840311 113 17632576029138315447
21792934 111 18341612578363613177
23516275 137 12830050998804352289
23522609 53 13552042006348006215
23559900 14 18410579526213599454
3178227 256 18040718056445777619
3680242 22 18409732893786198425
513532 50 17775016725319029676
57359948 33 13613974240902493625
57527452 28 15502919867509544672
59520757 100 17389934566075902861
8509985 295 18261671562124388133

> <PUBCHEM_SHAPE_MULTIPOLES>
636.57
18.22
3.68
2.14
45.47
2.4
-0.55
-6.38
-8.94
-5.71
0.81
-0.93
0.27
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1295.852

> <PUBCHEM_SHAPE_VOLUME>
367.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$