51051581
  -OEChem-05142407073D

 67 70  0     0  0  0  0  0  0999 V2000
   -2.0265   -3.6602   -1.1004 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -1.5365   -0.8033 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -2.8858    0.9011 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    1.2001   -2.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    3.5705    1.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978    2.9199   -0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8428   -2.3206    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    0.1900   -0.9508 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    2.3941   -0.5766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452    1.7111    1.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447    0.2517    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -1.0258   -1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    1.4034    1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    1.2548   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.5052   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807    2.5540    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -2.1337   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    3.2383   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -0.8215    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    1.4864    2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -1.9570   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -3.3397   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -2.9864   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -4.1924   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392   -0.7409    1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    0.4130    2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -4.3691   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    3.2276   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    3.0013    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201    2.7426   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    2.9798   -1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    2.7536    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -2.7739   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -5.3087    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    2.4833   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7953    1.3484    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363    0.0321    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687   -1.1455    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875   -3.4634    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -1.3124   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489   -0.8246   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    3.6689   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    4.4371   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -1.7312    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    2.3798    2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -1.0201   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -3.5083   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501   -1.5777    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240    0.4786    3.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -5.3043   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863    3.4092   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    3.0202    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596    2.9709   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    2.6070    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -5.0013    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -5.6408   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885   -6.1806    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282    1.2825    2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4751    2.1495    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2800   -0.1712    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193    0.1105   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    1.3208    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235   -0.9811    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221   -1.2738    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -3.3614    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255   -3.6126    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231   -4.3395    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6 35  2  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 62  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 25  1  0  0  0  0
 19 44  1  0  0  0  0
 20 26  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 27  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 33  1  0  0  0  0
 24 27  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 31  1  0  0  0  0
 28 51  1  0  0  0  0
 29 32  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 35  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 36 37  1  0  0  0  0
 36 58  1  0  0  0  0
 36 59  1  0  0  0  0
 37 38  1  0  0  0  0
 37 60  1  0  0  0  0
 37 61  1  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
 39 65  1  0  0  0  0
 39 66  1  0  0  0  0
 39 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51051581

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.34
10 -0.73
11 0.12
12 0.44
13 0.09
14 0.69
15 0.44
16 0.54
17 -0.14
18 -0.14
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.14
24 -0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 0.09
31 -0.15
32 -0.15
33 1.16
34 0.14
35 0.54
36 0.3
38 0.28
39 0.28
4 -0.57
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.57
62 0.37
7 -0.56
8 -0.48
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 11 13 19 20 25 26 rings
6 17 21 22 23 24 27 rings
6 18 28 29 30 31 32 rings
6 8 9 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
2

> <PUBCHEM_CONFORMER_ID>
030AFC3D00000001

> <PUBCHEM_MMFF94_ENERGY>
97.6911

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10581848 197 17554869337277567416
10675989 125 14740417800047240647
10794284 68 17901390310398262200
10864689 126 17905333927413902701
10939801 23 18049442844442549648
12422481 6 18411418423320095241
12758862 65 17628922235776870494
12925494 130 17908710536419251857
13561361 72 18409450284489488315
14040221 275 18196904792074586738
15320467 1 17834410286393976479
15444296 8 16081636769325704718
20764821 26 18338519763016337485
21133410 38 18131623492177065103
21344244 78 17546135951173083594
229767 44 18338505464790582281
24941158 1 16486432987603805244
354706 109 17975677412926172841
373842 8 18337958999586774643
437795 96 18263639572691148533
44426695 316 17699314331428070187
4616759 239 14880847678502850866
463206 1 16611105236761831680
50742298 180 17970630916389574475
59444896 2 17605284085264730212
6176135 31 18411426111670244889
6371009 1 18195803188497588607
86090 222 18267310841325404240

> <PUBCHEM_SHAPE_MULTIPOLES>
742.36
12.25
7.39
2.01
13.37
5.98
0.31
-0.52
8.29
2.04
-1.11
-1.87
-0.91
2.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1605.286

> <PUBCHEM_SHAPE_VOLUME>
408.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$