121582214
  -OEChem-06192423263D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.0716   -1.0726    0.9597 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    2.0650   -0.8072 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    0.1879   -1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -0.7491    0.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -0.9387   -1.4566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -0.5107   -1.4951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0852    0.5905    0.5946 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -1.7653    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -1.2616   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -0.1472    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -0.5324   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    1.1446   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -1.0705    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    1.4604    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219   -0.6556    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825    0.1468    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884    1.0849    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6026    2.0237    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -2.6199    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -2.1024   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -0.6982    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -2.0921    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    2.4543   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3433   -1.3382    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355    0.9999    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    2.7046    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    2.1426   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582214

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.05
11 0.33
12 0.19
13 -0.15
14 0.16
15 0.16
16 0.62
17 -0.14
18 -0.3
2 -0.19
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.73
5 -0.34
6 -0.34
7 -0.62
8 0.48
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 18 hydrophobe
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 1 5 6 9 11 rings
6 7 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
14

> <PUBCHEM_CONFORMER_ID>
073F328600000001

> <PUBCHEM_MMFF94_ENERGY>
31.3463

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.094

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 15482670195508024336
11132069 177 17530969038439225407
11595378 159 17385711470387599872
11796584 16 9007056850853175381
12596602 18 16877938373787438048
12633257 1 16805602616339919992
12892183 10 17968094192238954154
12954195 1 10879175499795101035
13081056 2 18412827967256935182
13237642 15 18260553324618400563
13955234 65 18268997496943436650
1420 369 12612746896328405424
14341114 176 18261397728094625976
14341114 328 17749112205493087160
14787075 74 18261113010433509123
15183329 4 11167953441379464275
17349148 13 15430043149107082707
17834072 8 11743842451868049659
1798214 20 8935004772022520088
193927 3 11458700561340654784
20374829 77 10952057745081168098
204376 136 17847059969728874399
20645477 56 18272087227622056654
20871999 31 16486680498026839022
21065199 12 18188208702105617883
21250096 35 11169909485624168396
21652331 79 18411697681919782856
22079108 93 18334856151328036850
22959321 60 18334295374838953394
23227448 37 18199464535914768908
23402539 116 18259982695691013911
23403322 49 8214144066310085777
23557571 272 18338816540929978935
23559900 14 18189068498808468966
270888 7 18200026399964878712
2838139 119 17989194976434594560
3004659 81 11167947965966224240
3009799 131 17894903041411876471
32948 21 11240003347199436466
34797466 226 17918000481422010805
4072396 5 15140957340245618443
44062 13 9943518618155119825
465052 167 11097860666093851752
4990 188 11671778256360184726
5104073 3 18188213087588812371
559249 180 8357997562044310187
633830 44 18130505215130596351
6442390 28 18335142016252259226
76465 3 12613046014977903673
7808743 9 18195241342471659520
960060 61 12751240337533865928
9882013 296 17458063759416745566

> <PUBCHEM_SHAPE_MULTIPOLES>
341.21
11.95
1.86
1.13
6.31
0.57
-0.2
6.32
3.25
0.67
0.05
0.29
-0.12
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.859

> <PUBCHEM_SHAPE_VOLUME>
195.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
