24791474
  -OEChem-04202400283D

 51 53  0     0  0  0  0  0  0999 V2000
   -5.4042    1.5867    0.0687 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9138   -0.6892    0.1992 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432   -2.5369    1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -2.8663   -1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -1.0379   -0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401   -0.4754    0.1101 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -2.7166   -1.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957    3.4643   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    2.7812    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    4.5076   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    3.9290    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    5.0357   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    2.5041   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694    1.4978    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.4817   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842   -0.1279    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962   -1.7112    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -2.0499    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -1.7548    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832   -2.2896   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -2.3557   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -0.9513   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    0.2983   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -2.1124    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    0.3869    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -2.0238    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795   -0.7742    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    3.9800    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    2.2356    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780    2.0751   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    4.0463   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    5.3046   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637    3.6089    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    4.2951    1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    5.9426    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    5.2950   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    1.9654   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    3.0701   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    0.9664    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    2.0401    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -0.0398   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    0.9923   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    0.8228    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900   -0.8923    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448   -0.0275   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -1.2322    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -2.8989    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -2.8989   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252    1.2063   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -3.1168    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609   -2.9271    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24791474

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
15 0.3
16 0.3
17 0.72
18 0.2
19 -0.15
2 -0.19
20 -0.04
21 0.46
22 0.08
23 -0.15
24 -0.15
25 0.19
26 -0.15
27 0.19
3 -0.57
4 -0.02
46 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
6 -0.66
7 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 5 acceptor
1 7 acceptor
5 4 7 18 19 20 rings
5 8 9 10 11 12 rings
6 22 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CONFORMER_ID>
017A49B200000001

> <PUBCHEM_MMFF94_ENERGY>
57.4508

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16098216064817915666
10190206 1 18192742041194543604
10439779 11 17981314909568152632
10670039 82 18198075694448341270
10688039 33 18114178593098100948
12107183 9 18340497681910282273
12925494 130 18411136927570460273
13402501 40 18407757049261880261
13561361 72 18051408475027423576
138480 1 18410574019532736761
14028597 1 17604412017819118722
14394314 77 18412548695188043592
14464042 87 18272093772856816976
151778 21 18048601722399991557
15264996 151 18260267417588959345
15274700 259 17678161717582732549
15475509 84 18118390749383127754
15483637 11 18121497951609990981
15927050 60 17764591310672606892
15961568 22 18412548682692557198
16760501 71 18411428332284472115
18681886 176 18341890848540678258
19611394 137 18116727389589809307
20567600 299 18270679882349749585
21344244 78 18116408394306055314
21860390 5 18343028825647131342
22113638 7 18270114742316201572
23559900 14 18340758343564257131
3014063 31 18411138009021211532
345986 75 17678433304832311082
3680242 22 18336270041613609819
4015057 19 18336256938433663707
513532 50 18131081467288492478
550186 83 17895455004079981480
5776283 40 17686918506499611372
60111433 81 17487607757035973481
6443956 14 18408889554976513620
653340 110 18196647407158384424
9777508 108 17690838961120412736

> <PUBCHEM_SHAPE_MULTIPOLES>
513.53
12.61
6.17
0.91
12.85
8.47
0.03
-6.52
-1.53
-3.32
0.32
-0.67
0.01
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1078.37

> <PUBCHEM_SHAPE_VOLUME>
292.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$