156908001
-OEChem-12282204433D
38 37 0 1 0 0 0 0 0999 V2000
-0.1073 0.1085 0.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4230 -0.1871 -1.5969 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 0.7584 -0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 2.7464 1.0455 O 0 5 0 0 0 0 0 0 0 0 0 0
2.6418 3.2578 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 -1.8701 0.1331 N 0 3 0 0 0 0 0 0 0 0 0 0
2.2349 -0.3876 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0516 0.2270 -0.5570 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4093 -2.4803 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 -2.3613 -1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9250 -2.4019 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2644 1.6917 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2863 -0.0982 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4028 -0.2023 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5303 2.6618 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7617 -0.4677 -0.0157 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7636 -0.9950 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1824 -0.0761 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2420 -0.0920 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8917 -0.2795 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4008 -2.1494 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 -3.5708 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3084 -2.1231 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 -3.4330 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1911 -2.2253 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9524 -1.8220 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 -2.2856 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 -3.4734 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8004 -1.8859 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3743 2.0705 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 1.7600 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4278 0.7351 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1443 -1.0303 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 -1.1872 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9047 -0.2789 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7442 -1.1348 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4387 -1.9510 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6274 1.0625 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 38 1 0 0 0 0
4 15 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
M CHG 2 4 -1 6 1
M END
> <PUBCHEM_COMPOUND_CID>
156908001
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
41
10
138
43
144
75
61
29
55
79
33
57
115
90
35
52
64
143
83
21
89
76
106
51
137
77
100
86
105
130
125
14
31
27
38
4
82
120
139
15
36
113
6
112
37
53
11
16
91
54
13
135
22
88
121
85
97
40
122
72
78
87
140
94
93
20
131
12
96
133
104
67
68
62
74
25
123
63
107
103
136
56
47
111
129
59
81
48
142
95
116
18
108
66
80
128
45
127
49
71
42
60
2
65
119
114
124
132
50
24
30
117
19
58
32
102
73
118
134
99
28
5
17
8
9
126
70
34
141
39
98
84
23
101
3
46
69
110
26
109
44
7
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.5
11 0.5
12 -0.11
13 0.66
14 0.06
15 0.91
16 0.28
2 -0.57
3 -0.68
38 0.4
4 -0.9
5 -0.9
6 -1.01
7 0.5
8 0.28
9 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 cation
3 4 5 15 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
095A39E100000001
> <PUBCHEM_MMFF94_ENERGY>
41.1789
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265047127657548676
108231 29 18261672558852440466
10980938 120 18270400619618858429
11036077 3 18194400224545344360
11265709 11 18194403294945359442
11578080 2 17532077324532363092
12532896 13 17763747989496380756
12553582 1 18122922940111928347
12644460 14 18270411588943902417
13134695 92 18340194203050599365
13294875 104 18057878241905670232
13533116 47 18335709373343000403
13583140 156 18339079397745479959
136203 1 17546722651941944280
14178000 15 18341894035084190625
14178342 30 17899980731568160459
14252887 29 18129098931253463206
14787075 74 18113056026386943578
14866123 147 16608852337605837211
15375462 6 18337674230327702941
15422964 175 18124878954023109143
15502708 68 18266174131086253532
15906896 17 17043996205922100582
16945 1 18337372933818276564
17041 49 18269281170889914713
17841504 4 18409166580503885105
1813 80 18058456404575082414
18410436 195 18339075969660184892
18785283 64 18115868671393065616
19765921 60 17770501142379461825
19784866 9 18341612689057031280
20097449 115 18266734688863859568
201361 129 18269559501723932065
20339313 130 18342178812895890255
20369508 70 18334287631197658287
20539784 86 18410857706480596685
20559304 39 18343589546549435505
20645477 70 18412258463510760503
20708731 107 18333737935127911382
20871998 22 18126287445814235774
21041028 32 18341048497868233872
212916 134 17768793609738885288
21296965 67 18267016155187390502
21344244 78 18131346393629435865
21524375 3 17838895180795402620
221490 88 18261964032655493051
2255824 54 18341050804102037654
22943178 12 18040713693307299487
23419403 2 17971444387432017412
23557571 272 17907008483412340150
23558518 356 17187839260907924100
23559900 14 17967532385369053029
25 1 18127136500450119700
2748010 2 18053081957489245660
298252 57 16771562929875703660
305870 269 18195802088231372388
31174 14 18408041827379755967
3286 77 18187647985862400423
458136 41 18118973721846029909
495365 180 18336813282594943237
5104073 3 18337123336779979555
57483677 104 18336551624180553115
57672749 33 18412535514438787824
58734985 188 18411132502962529546
58734987 33 18339636737786063792
58734987 43 18410859815531175934
6049 1 17967525758192343469
6442390 28 17689164821338307059
7364860 26 18412546543397864909
7471813 234 18129924703562251605
7615 1 17702929453214873933
81228 2 17620465818843470608
8272917 22 18340777030402589289
88987 49 15553879013845650125
> <PUBCHEM_SHAPE_MULTIPOLES>
315.52
6.77
3.51
1.16
9.58
1.96
0.23
-2.86
-1.07
-4.66
-0.77
-0.04
-0.24
0.37
> <PUBCHEM_SHAPE_SELFOVERLAP>
602.616
> <PUBCHEM_SHAPE_VOLUME>
195
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$