24818183
  -OEChem-04192403183D

 62 64  0     1  0  0  0  0  0999 V2000
   -2.1377    0.9946   -0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -1.4678    1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314   -0.2344   -1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263    1.9806    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -2.6235    0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -1.5776   -0.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    2.5276    0.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -2.5756   -0.4586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6873   -1.9517   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -3.6940   -1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -1.9944    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -1.3329   -1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -1.4187    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -1.6686    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052   -0.8000   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -0.5931    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -0.7571   -2.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    0.7017   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    2.2840    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    2.3174   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -0.8719    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    1.8403    1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    2.7001   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    1.7178   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819    0.1444   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -1.4837    2.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7624    1.4391   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.8833   -2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    1.2706    2.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    3.2725   -1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.8305    3.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189    1.8014   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -3.0309    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -0.8058   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -4.1890   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -4.4532   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -3.3171   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -2.5078    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -1.2902   -2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -0.3112   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    2.7369    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    2.9621   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5905   -1.8748    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247    2.7329   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2410   -0.0731    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -2.5211    2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -0.9182    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4956    2.2283   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    0.5263   -3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    1.4694   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448    0.2033    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    1.3828    3.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005    1.7659    3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    4.1821   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735    3.5357   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    2.5559   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -0.8350    4.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    0.2046    3.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -1.3538    3.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750    1.2681   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    2.6661   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278    2.1562   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  2  0  0  0  0
 12 39  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 31  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 32  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24818183

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
66
106
18
6
118
121
150
38
23
144
98
4
133
72
89
136
117
122
37
35
116
145
67
69
79
43
94
104
49
85
30
163
155
165
3
58
63
99
134
111
77
161
1
112
101
143
31
8
120
137
96
164
51
17
108
33
110
127
167
156
13
75
169
74
148
5
25
105
128
65
20
125
78
87
113
10
57
153
159
73
166
41
139
16
90
88
44
83
114
54
103
86
157
27
47
158
26
129
21
61
14
132
15
71
115
11
160
107
80
162
12
34
102
28
135
81
7
84
68
62
19
131
32
97
53
55
95
126
92
152
9
40
82
48
123
149
70
50
56
59
168
45
141
100
64
46
22
146
76
60
91
147
154
39
142
119
138
52
42
140
109
124
36
151
93
24
29
130

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.36
11 -0.15
12 -0.15
13 0.08
14 0.54
15 0.08
16 0.09
17 -0.15
18 0.08
19 -0.18
2 -0.36
20 0.46
21 -0.15
22 -0.04
23 0.11
24 -0.15
25 -0.15
26 0.28
27 -0.15
28 0.28
29 0.18
3 -0.36
30 0.18
34 0.37
38 0.15
39 0.15
4 -0.02
40 0.15
43 0.15
44 0.15
45 0.15
48 0.15
5 -0.57
6 -0.73
7 -0.41
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
5 4 7 19 22 23 rings
6 16 18 21 24 25 27 rings
6 9 11 12 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_CONFORMER_ID>
017AB20700000002

> <PUBCHEM_MMFF94_ENERGY>
85.1869

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18260272927979304198
10816530 23 15070628268696588110
11112241 14 16341981439206361235
12035758 1 18342164554237607387
12156800 1 16458186477798502188
12422481 6 18055604417784112688
12788726 201 18129389211029071569
13402501 40 18341901800701404421
13726171 33 18337972124279207816
15238133 3 18335413530656270730
15297060 5 17986973863845130254
15324884 4 17130991052388063246
161222 619 17273383215300558800
17492 54 18337691766463031452
19319366 153 17967812747506765714
20511986 3 18040148526533581900
20691752 17 17895744218866697431
20715895 44 17320975340154751245
20764821 26 18339913918212073719
20905425 154 17768252662517331487
21033648 29 17989198244356145779
23559900 14 18411701015526736653
350125 39 18339934800675356415
3680242 22 18264774259779364699
508706 21 18198058295108706663
513532 50 16343701070891701184
5265222 85 17405146713252529112
6823239 73 18202566210919350408
8509985 295 18261948561998442339

> <PUBCHEM_SHAPE_MULTIPOLES>
619.24
10.9
3.91
2.45
7.24
0.11
-1.9
1.23
0.92
-0.13
0.78
-4.29
-0.13
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1308.622

> <PUBCHEM_SHAPE_VOLUME>
349.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$