24892239
  -OEChem-05092404303D

 54 56  0     0  0  0  0  0  0999 V2000
    1.3224    1.0473    0.3723 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    0.9389    1.0166 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7339   -2.2972   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2382    0.1282    1.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642   -0.3140   -2.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    2.0024   -1.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    1.2344    0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -0.2575   -0.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7581   -0.8996    0.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594    0.3900    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    0.1742   -1.3971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    0.3489   -1.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377    0.0373   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2096   -1.1239   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089   -0.4193   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4085   -0.7395    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9432    1.2289    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4869   -1.0934    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9922    0.0983    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852    0.6594   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823   -1.6582    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9349    0.4993    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5322   -1.8182    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2203    1.2595    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020    0.0268   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    0.8968   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    0.6762   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    0.4480   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    0.7461   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7791    0.0587    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155   -3.1431    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6923    1.3796    1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1080   -0.5151    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    2.1434    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0901   -1.9974    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2934    1.6468   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101   -2.5069    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5531    1.3785   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874   -2.7892    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5513    2.2182    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -1.0927   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    1.3453   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -0.3552   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0245   -1.8326    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951    0.6430    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832   -4.0248   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6632   -3.4696    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1353   -2.6297    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7003    1.2197    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7755    2.1327    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0711    1.7212    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3719   -1.3568    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0497   -0.8552    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8848    0.2503    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 29  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 19  1  0  0  0  0
  4 32  1  0  0  0  0
  5 25  2  0  0  0  0
  6 26  2  0  0  0  0
  7 30  2  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  8 41  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
  9 44  1  0  0  0  0
 10 25  1  0  0  0  0
 10 28  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 26 27  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 30 33  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24892239

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
137
98
84
92
140
141
91
27
82
128
41
85
74
160
151
23
62
129
22
90
59
156
37
53
120
105
118
87
93
147
130
100
138
152
157
73
162
116
144
113
101
79
131
125
109
146
69
117
159
72
148
81
127
25
76
123
107
142
2
132
145
54
44
155
99
3
122
36
70
39
49
111
24
96
158
94
32
135
121
46
126
51
97
143
110
31
29
33
136
134
21
86
133
80
55
57
89
68
34
61
48
77
20
88
47
52
106
104
65
16
153
83
58
63
124
8
64
71
26
45
75
154
95
112
19
103
14
30
139
28
115
56
40
67
102
11
161
18
43
10
17
50
38
78
150
114
7
13
6
42
66
108
4
60
149
119
15
9
35
5
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.29
10 -0.49
11 -0.34
12 -0.34
13 0.09
14 0.08
15 0.12
16 0.12
17 -0.15
18 -0.15
19 0.08
2 -0.08
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.54
26 0.57
27 0.29
28 0.44
29 0.43
3 -0.36
30 0.57
31 0.28
32 0.28
33 0.06
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.37
44 0.37
45 0.37
5 -0.57
6 -0.57
7 -0.57
8 -0.55
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 12 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 2 11 12 28 29 rings
6 13 14 17 18 19 24 rings
6 15 16 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12

> <PUBCHEM_CONFORMER_ID>
017BD34F00000001

> <PUBCHEM_MMFF94_ENERGY>
108.1069

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.902

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18334860524205728015
106641 1 18272365379053547004
10674148 151 18342458145353814371
11061554 47 15338847418002458937
11135926 11 18408316675850202967
11211813 89 15841550773744998619
11672396 167 18340202012245805039
12013929 2 12103847865635612148
12089408 11 18411141368276292685
12144603 126 18131069346827556844
12498461 61 18113334227991906986
12522641 33 11887957644756786388
12838862 33 16343420623377642581
13553643 46 15841836646557276537
14251764 46 12901547940041428224
14344974 52 12901556758315922054
15061470 23 16272208574222368832
15065858 18 17676195854888904876
15145343 6 17489586809408957992
15247644 1 15647053751255903544
15510794 2 16805328807790272608
155225 1 14189574135562065896
15840311 113 10159687007356032986
16728433 110 16805605893584739868
1754911 235 10519983764214868168
1818759 1 17894633647102145602
19315958 150 16128660738921194732
19841028 212 18339079277434655010
2026 5 17604140412282212514
21792961 116 13984664737494136509
232437 2 18040433287967291080
24771293 8 11959738182943010443
306946 40 15554448466770142529
335507 130 17313105250412681295
44389302 135 18341326718151985786
6126387 218 18343585139981386507
636775 8 14056726751591306841
67123 10 18409446986519042280
9663363 56 17132114637438810705
9937071 3 17749393646025644370
9962374 69 18040432231278950524

> <PUBCHEM_SHAPE_MULTIPOLES>
632.57
48.06
1.83
1.29
45.16
1.22
0.08
4.95
-21.72
-2.11
-0.11
-1.48
-0.23
-2.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1314.665

> <PUBCHEM_SHAPE_VOLUME>
360.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$