60400202
  -OEChem-04172421453D

 42 43  0     0  0  0  0  0  0999 V2000
   -3.0191   -1.4516   -0.6811 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    0.9705    1.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -3.5316   -0.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    2.8324    0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.8921   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -1.0462    1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -1.3893    0.4950 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -1.6587   -0.6246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    1.0497   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    0.7052    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -0.6247    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.0297   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -3.1670    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882   -3.0217   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -2.7424    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    2.4110   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930   -0.0917   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    1.6108    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -0.7698    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    0.6103   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604    1.7228   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    1.7661    2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    2.7545   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    2.1989   -1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -4.2170    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -2.5984    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -3.6099   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -3.3890    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -0.8600    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    3.0848   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9911    2.4203   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    2.8201    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660    0.6675   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4909   -1.0628   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0891    0.0938   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -1.3362   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    1.7876    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    3.7755   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    2.2661    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    2.4979    3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    1.1022    3.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    2.5796   -2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60400202

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.09
11 0.1
12 -0.14
13 0.06
14 0.3
15 0.57
16 0.18
17 0.18
18 0.81
19 0.71
2 -0.43
20 0.05
21 -0.15
22 0.28
23 -0.15
24 -0.01
29 0.37
3 -0.57
36 0.37
37 0.15
38 0.15
4 -0.57
42 0.15
5 -0.28
6 -0.57
7 -0.49
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 9 10 11 12 rings
5 5 20 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0399A24A00000001

> <PUBCHEM_MMFF94_ENERGY>
39.8586

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18196663006236360606
10708813 3 17979079284252676388
11135609 187 18338233877509828521
11370993 70 18335419135799348268
12166972 35 18338790109717336386
12788726 201 17416987061665827249
13583140 156 17168144516272724819
13617811 41 18264754610926997549
14068700 675 18200024020320316170
14468879 13 17822583822786611297
14787075 74 18264490766411390783
14790565 3 18270689662955711857
14931854 50 18342740723504286348
15420108 30 16902723242804149568
192875 21 18335979770960413162
19319366 153 18338784676900731439
19930381 70 18260829272099120285
20715895 44 18190166906935396989
22749437 52 18408889537843707878
23557571 272 17274537620683616066
23559900 14 18129658578677370038
238 59 18191045442347788754
469060 322 17323829001977088050
474 4 18261109643047624351
5048184 11 18189627196960285180
6328613 192 18187369891789739380
9981440 41 18263924509169154090

> <PUBCHEM_SHAPE_MULTIPOLES>
458.45
8.19
4.15
1.65
3.06
2.22
0.64
-3.43
-3.8
-1.62
0.15
-0.48
-1.15
-1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
949.991

> <PUBCHEM_SHAPE_VOLUME>
263.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$