24812758
  -OEChem-09272321103D

 56 59  0     1  0  0  0  0  0999 V2000
    1.9318    0.7217   -0.9745 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881   -3.4332    0.2061 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -1.1939    0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    0.7213   -0.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592   -1.8795   -2.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -4.0073   -0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -3.1591    2.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -0.2778   -0.8624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7571   -1.6599   -0.9826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4015   -0.1183    0.4921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7785   -2.7684   -0.5955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1259   -2.4693    0.7553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6191    1.1779    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -3.5053    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    1.4387   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    2.1097    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    2.6312   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    3.5630    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    3.3022    1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    2.8888   -1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    4.8470    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621    2.3876   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    3.1077   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.9605   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    2.2809   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -0.1781   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018   -0.2050   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059   -1.2508    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4490   -1.3045   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531   -2.3504    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.3773    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229   -0.1326   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6711   -1.7174   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -0.1272    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -2.8744   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -2.4586    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -3.5081    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -4.5098    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    0.7107   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461    0.5977   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -1.8252   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514   -3.9276    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    1.9211    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    4.0168    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    2.4151   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    3.9523   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -3.8278    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    5.4873    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    5.4242   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    4.6656    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    4.1774   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705    2.6459    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9096    0.6207   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -1.2488    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999   -1.3262   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -3.1850    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 40  1  0  0  0  0
  5  9  1  0  0  0  0
  5 41  1  0  0  0  0
  6 11  1  0  0  0  0
  6 42  1  0  0  0  0
  7 14  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24812758

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.08
10 0.42
11 0.28
12 0.28
13 -0.14
14 0.28
15 -0.15
16 -0.15
17 -0.14
18 -0.14
19 -0.15
2 -0.19
20 0.32
21 0.14
22 -0.14
23 -0.15
24 -0.01
25 -0.15
26 0.05
27 -0.15
28 -0.15
29 -0.15
3 -0.56
30 -0.15
31 0.19
39 0.15
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.15
44 0.15
47 0.4
5 -0.68
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.68
7 -0.68
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
5 1 22 23 24 25 rings
6 13 15 16 17 18 19 rings
6 26 27 28 29 30 31 rings
6 3 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
017A9CD600000002

> <PUBCHEM_MMFF94_ENERGY>
81.5159

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.987

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18124881153288340471
10483366 6 18117261577001642229
10622 236 18270674385113182839
10864689 126 16754668487550205150
10928967 22 18043817485730706202
11135926 11 17973456678231469468
11211813 140 17896863384265229914
11552529 35 18340206268093963480
12633257 1 18129115424128483160
12988421 55 17409383771093164073
13103583 49 18128265484824170992
13165053 137 18270681957088960095
14068700 675 18340195319736684916
14659021 117 18335980879289186632
14866123 147 18340774732811721321
14950920 106 17774721970435483984
15250474 111 18336268934282076394
15351339 4 18115576179387592963
15420108 30 17691968159435915353
15728490 83 18335433364905161571
15803439 3 17030474489091653988
16628084 112 17971188128223930563
17627616 140 17679577840238585266
19301676 85 18408881828547281967
19315092 285 17059208335728934963
19319366 153 17547577436344465484
20775438 99 17188663868812181375
20775530 9 18335708285882636424
21703447 108 18271516619848059104
23559900 14 18410005580632216744
23572383 38 18192704759870474520
3146121 3 18408603653317874522
325973 47 18336833107932626650
3729539 64 18262229041144276387
4017518 198 17763181341212095109
4435113 14 17485664650171397670
4616759 239 17842541961298077240
463206 1 18335425702667089809
469060 322 16056296367933260445
4756261 7 9582943749241121173
484985 159 18192705653076479732
50080093 196 17825942629052370602
508706 21 18129392501068764774
57527295 17 17697603548129725373
57527585 103 17898041059876302811
6058803 2 18268733712499583788
613672 6 18263352762911538464
6201320 77 17171550941383680995

> <PUBCHEM_SHAPE_MULTIPOLES>
605.19
14.26
6.22
1.48
17.16
0.98
0.12
-15.91
-3.09
-2.46
1.8
-1.62
-0.31
-2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1298.37

> <PUBCHEM_SHAPE_VOLUME>
338.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$