63402524
  -OEChem-04232412513D

 44 43  0     1  0  0  0  0  0999 V2000
    0.6157   -2.2968   -0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -1.8779    1.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    0.0384    0.2620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8366    0.2687   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -0.0423    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    0.1439   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749    0.4377   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    0.8599    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    0.1850   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530   -1.4559    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524    1.6047   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -0.7696   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873   -0.2400    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    2.3722    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    0.5206   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    0.2514   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -0.3544   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    1.3059   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    0.5988    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -1.0755    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -0.1293   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    1.4927   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    0.5199    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    0.6443    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    0.7874    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.8654    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    1.7539   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505    2.2875    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    1.9057   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -0.4737   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -0.7295   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -1.8130   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751    0.3926    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692   -0.1260    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949   -1.2823    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    2.7858    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    2.6636    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    2.8435    2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    1.5774   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228   -0.0647   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -0.8056   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    0.5094   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107    0.8476    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -3.2351   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 44  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63402524

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
135
42
132
96
156
151
70
93
112
89
48
127
103
126
87
113
134
157
66
12
150
155
114
142
109
68
83
129
148
28
141
76
116
139
119
99
115
39
117
147
152
92
130
8
140
85
75
27
104
153
41
72
146
77
49
144
145
102
35
143
149
138
108
46
91
90
121
3
131
55
50
51
7
67
18
86
106
82
32
9
59
137
118
100
80
60
29
81
2
154
158
95
128
136
10
6
37
122
11
110
133
56
107
5
19
23
97
38
44
45
63
34
88
71
101
47
125
78
15
84
4
52
69
13
30
57
64
79
65
26
124
73
105
16
120
36
53
31
21
123
61
54
40
111
94
58
14
17
25
20
33
24
74
43
62
22
98

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.66
2 -0.57
3 0.06
44 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 14 hydrophobe
1 16 hydrophobe
1 2 acceptor
3 1 2 10 anion
4 6 11 12 13 hydrophobe
5 3 4 5 6 8 hydrophobe
5 3 7 8 9 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03C7721C00000001

> <PUBCHEM_MMFF94_ENERGY>
31.3342

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.668

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334570279116789193
10756046 5 17910684154957312124
10922049 32 17095245843157644722
12119455 92 17022620888366731838
12592029 89 17530964657846695602
12932764 1 18270666633161391133
13380536 53 8862953779264865384
13533116 47 18342736279331550682
13544653 18 13758085090549885052
15502722 9 17895194338029545258
16945 1 18342460356586653586
17041 50 17774992488765882041
18186145 218 18272085036904002936
187816 3 18343592845490364292
19784866 140 18059021583341898582
200 152 18272094881427780068
20671657 53 16773804731052898776
20681677 155 17418380173231501791
21524375 3 16298677177825170164
231179 274 15719382928217060047
23382010 3 18264488558407238956
23402539 116 17846785092000953484
23419403 2 17908725147195509248
23557571 272 15502372310338804599
23559900 14 14692567737158734842
265663 24 16370724855026282528
298252 57 17313388963056641208
3250762 1 17623005012125024976
347723 3 18413394224335154984
366044 4 17603308176262803554
633830 44 18340482365249282589
74978 22 17774707715612587901
8030462 33 18263906822751960261
81539 233 17022897930858370594

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.84
1.81
1.51
3.51
0.19
0.28
0.48
-4.33
-0.12
0.65
0
-0.06
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.751

> <PUBCHEM_SHAPE_VOLUME>
199.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$