68495762
  -OEChem-05042401503D

 41 42  0     1  0  0  0  0  0999 V2000
    1.9683    3.8126   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204    0.0142    2.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.4767    0.7064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    2.7782   -2.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    0.3460   -0.9294 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    1.4019   -0.1352 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1263    1.4871    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    0.7518   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    2.1544    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -0.7559   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    2.7887   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -1.4015    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082   -1.5036   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    0.4461    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -2.7950    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -2.8970   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -3.5428   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212   -0.1694    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312   -1.2038    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -1.7439   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631   -0.2044   -1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -1.2404   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    0.8035   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    0.4777    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    2.0429    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    1.1460    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    1.0417   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    2.1666    2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    3.1936    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    1.7618   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -0.8318    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414   -1.0120   -2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    1.9244   -2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    3.6370   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -3.2978    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -3.4794   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -4.6277    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748   -1.5972    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963   -2.5557    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808    0.2238   -2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206   -1.6461   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68495762

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 -0.14
11 0.57
12 -0.15
13 -0.15
14 0.54
15 -0.15
16 -0.15
17 -0.15
18 0.4
19 -0.15
2 -0.57
20 -0.15
21 0.16
22 -0.15
3 -0.73
30 0.37
31 0.15
32 0.15
33 0.37
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.8
40 0.15
41 0.15
5 -0.62
6 0.06
8 0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 10 12 13 15 16 17 rings
6 5 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0415299200000001

> <PUBCHEM_MMFF94_ENERGY>
49.3497

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17916033356573646566
11069576 57 18201992261391524526
11552529 35 17626383416558079042
11991303 11 17469045914064144076
12363563 72 18263082111236783922
12553582 1 18192729855501834130
13083527 12 18188758454515887528
13911987 19 17688042220009695605
13931106 250 17397259435272217708
14114206 34 17535776013081828074
14251757 17 18113886157454489055
14848160 33 18411415107442149815
14863182 85 18199179775509928632
17138139 8 17125063683342671671
17818456 19 17843981247177385369
17980427 26 15507417101632112072
20291156 8 18199195000894653482
20626108 58 18338783525358164666
20645477 70 18264211477129207777
20671657 53 18261950752294340595
20775530 9 18268153063043061558
21315759 227 18335699481321453379
21315764 21 15792859884429902482
21452121 199 18342452630093826520
235170 7 17896314904034931607
23559900 14 18334848459347343747
238 59 18189623906798987010
25222932 49 16841894312470151911
26353 1 17822866251494157500
4017518 198 15598051450667957378
44802255 64 16015267194812045740
46194498 28 17823136885951943557
463206 1 18200307870023980051
5262128 65 17967532397890503605
59025328 239 18267560495010809965
59682541 52 18198316603727863183
6433294 58 18053939830031404103

> <PUBCHEM_SHAPE_MULTIPOLES>
426.07
9.03
4.21
1.87
9.74
0.9
0.03
-7.57
2.2
-5.17
0.74
0.57
0.32
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
892.65

> <PUBCHEM_SHAPE_VOLUME>
237.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$