41046059
  -OEChem-05092408403D

 63 66  0     1  0  0  0  0  0999 V2000
    5.2864    1.3011    1.4353 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8337    2.2502   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -1.4049    1.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017   -1.8842    0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214   -3.2454    0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    0.1650   -3.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -1.4660   -2.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1921    0.2341    0.5634 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172   -0.0399   -0.7555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8744    0.9303   -1.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5617    2.6137    0.0355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4903   -0.1032   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1151    1.5988    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2892    0.6893   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5149    2.8358   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843   -0.7237    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787   -0.2806    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.1761    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -2.1005    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -0.0072    1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -0.6872    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -1.8559    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    0.2372    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    0.2085    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.4320    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    0.4096    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    0.7236   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749    1.0843    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7978    0.3391   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007    1.5408    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9916    0.0417   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571   -0.3260   -2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -3.1961   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2672    1.2328    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2156    0.4931   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1878    0.8796   -1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150    3.5771    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2104   -0.0987    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792   -1.1098   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208    1.8483    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8043    1.6299    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0199    0.7810   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3864   -0.3030   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5573    1.4413   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371    1.9043   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    3.2713   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9028    3.5118   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516    0.0505    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    0.5290    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809    0.7257    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -2.5836    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    1.1504    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -0.8133    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    1.0262   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    1.6079   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1488    2.1189    2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -0.5354   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2266    1.5767    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1332    0.2631   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -4.1814   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -2.9551   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -2.4585   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -0.5036   -4.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 33  1  0  0  0  0
  6 32  1  0  0  0  0
  6 63  1  0  0  0  0
  7 32  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 26  2  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 53  1  0  0  0  0
 27 32  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 34  1  0  0  0  0
 30 56  1  0  0  0  0
 31 35  1  0  0  0  0
 31 57  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 35  2  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41046059

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.08
10 0.28
11 0.28
12 0.3
13 0.3
16 0.57
17 0.34
18 0.08
19 0.08
2 -0.56
20 -0.15
21 0.03
22 -0.15
23 -0.15
24 -0.09
25 -0.18
26 0.33
27 0.2
28 0.04
29 0.23
3 -0.36
30 -0.15
31 -0.15
32 0.66
33 0.28
34 -0.15
35 -0.15
4 -0.57
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.65
63 0.5
7 -0.57
8 -0.66
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
3 6 7 32 anion
5 1 9 26 28 29 rings
6 18 19 20 21 22 23 rings
6 2 8 10 11 12 13 rings
6 28 29 30 31 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0272502B00000001

> <PUBCHEM_MMFF94_ENERGY>
106.1648

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.053

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 9151173164489693432
10162869 55 15841832262239828144
10190206 1 17917715665330418913
10533779 1 17605265191719919781
11050421 43 14635133574946040167
11181472 205 17894915105895876432
11409948 35 18188771636177499962
11456790 92 15357700794537583796
11497681 19 12966862204034686600
13150687 139 18202568366882754263
13673619 4 11891330963404274162
13811026 1 18059860567244967824
14117953 113 18130795581544229668
14294032 229 18040989622954087549
150020 25 18131630084350971432
15289351 153 18271525304529732058
15604295 49 18263923401453356240
1818759 1 12319738085244158649
19841028 212 11815359078133981628
20105231 36 11746930989343672328
21026386 80 18130793326744090940
21298829 104 17894915126790243394
23559900 14 17059773450578138562
23576562 1 18198051676722287249
249057 25 17023475273458444163
25269216 80 17560221623375628023
306946 40 17988350564748132960
3178227 256 13406794424173743208
3552219 110 9583516546637459690
392239 28 15140687981935814267
4461854 278 11963394033436452104
44802255 64 18343580751174306063
4874694 18 17704353287062458222
54039377 194 13830125118889152605
57527295 17 15410626830723986155
5937810 71 18059861602564845041
6081469 158 18411142420843667888
6201320 215 18187635848074358064
636775 8 9727639427669045336
9953998 17 11963390739739224057
999808 66 11891330962960916008

> <PUBCHEM_SHAPE_MULTIPOLES>
678.96
30.16
2.55
2.02
2.96
0.86
1.17
-20.95
5.34
-4.29
0.32
0.59
0.12
2.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1439.411

> <PUBCHEM_SHAPE_VOLUME>
382.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$