146153049
  -OEChem-06142410173D

 44 45  0     0  0  0  0  0  0999 V2000
   -6.1577   -1.5915   -0.2141 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    1.3955    0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    3.0855   -0.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7906   -0.7408    0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8302   -1.9092   -1.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158   -0.1052    2.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -0.4922    1.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    0.9119   -0.9365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101   -1.0014   -0.5906 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531   -0.0824    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    1.2390   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785   -1.1534   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376    1.2338   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -0.9706    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    1.8795   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    1.3813   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    0.1065    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517    2.1651    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    0.0445   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621   -2.0444   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927   -0.9159    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    3.6152    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7439   -3.1311    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6144   -2.9198   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    2.0111    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    1.5446   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -1.1673   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -2.1400    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    0.4947   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    2.2177   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3447   -0.9594    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123   -0.0028   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -0.0690   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.8618   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156   -1.8979    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912   -0.6939    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109   -1.3043   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    4.1387   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    4.0054    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    3.8576    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6768   -3.6650    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337   -2.9374    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -3.7213   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928   -3.6964   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 33  1  0  0  0  0
  9 21  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  3  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153049

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.33
10 0.23
11 0.09
12 0.09
13 0.3
14 0.2
15 0.72
16 -0.09
17 -0.04
18 -0.04
19 -0.15
2 -0.28
20 -0.2
21 0.54
22 0.18
23 0.11
24 -0.18
3 -0.57
33 0.37
34 0.15
37 0.42
4 -0.65
44 0.18
5 -0.65
6 -0.21
7 -0.21
8 -0.73
9 -0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
1 9 donor
5 2 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61E5900000001

> <PUBCHEM_MMFF94_ENERGY>
17.1784

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
11069576 57 16082192010393351498
11545043 162 18130783400784681488
117089 54 18339091414727481238
11724838 91 12031785881713846101
11796584 16 17313939861500531427
12124843 1 17676772062536937870
12403259 118 12607110863726928669
12592606 108 18409448124944364683
12760667 363 18408324397900038211
12895836 83 8862941671604306437
13533116 47 18337391655327947316
13540713 5 18265073425611368821
13668630 136 18187081775912880351
13673619 4 18202565047679584306
13782708 43 18130784513286985270
13862211 1 18342457097445103727
14931854 50 17385442094592303130
15183329 4 17385711501142928247
15188451 53 18060416928385987631
16120349 21 18341057315837045369
17492 54 16298387942296139280
17492 89 18410857685148516220
18222031 100 18187357736187967232
19784866 240 18261111889621176509
20028762 73 18412544323174904606
20369508 70 18262514939409781309
21267235 1 18334863804927921322
21304304 249 18413671313876697494
22079108 93 14405189503814155301
23559900 14 18123747557349034892
23622692 118 18408324375850767060
255183 451 18409732868048257852
270888 7 9439403519182503454
3004659 81 17967528004038200139
392239 28 16056873654502469373
465052 167 18339366382653762383
484989 97 17314244421663286091
5104073 3 18131918160655635896
5718773 13 18411981360315027814
57527293 21 16988269993020403172
636775 72 8574415514188708926
6712543 237 16271930406729458591
7970288 3 18409730668619040798

> <PUBCHEM_SHAPE_MULTIPOLES>
454.36
19.51
3.65
1.14
4.19
0.9
0.16
-24.84
-1.95
-1.68
-0.41
0.47
-0.16
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
912.349

> <PUBCHEM_SHAPE_VOLUME>
268.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
