101449863
-OEChem-12282203553D
55 58 0 1 0 0 0 0 0999 V2000
0.1714 0.5042 -0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1186 0.7594 0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2650 -1.4718 -0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 3.2109 -0.8700 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2286 4.2041 -1.9436 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 3.6111 -0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4914 1.4111 1.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1173 2.6317 1.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 -0.4755 0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5739 -0.0121 -1.4736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5684 -3.6791 -2.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 -5.0588 -0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 1.4387 0.2130 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8947 2.4749 -0.9109 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7339 -0.0323 1.1238 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0716 3.4372 -0.7488 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3776 2.6835 -0.4961 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2641 -1.4491 0.8682 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1948 1.6383 0.5971 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8814 0.8640 1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1231 0.6147 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1480 -2.4138 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2468 -0.5234 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3756 0.7250 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1877 1.5242 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3999 -0.7260 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2072 -2.6083 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5220 -3.1069 1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3441 1.3129 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4483 0.1907 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2324 -3.4961 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5473 -3.9944 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9024 -4.1891 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6707 1.9463 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9340 1.9800 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 -0.0759 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8763 4.1595 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7317 2.2208 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7468 -1.8308 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 2.0758 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1164 0.6425 2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 1.9195 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 3.6560 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 3.5881 -2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0813 4.0243 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4779 -1.6047 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3023 -2.0657 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2561 -2.9622 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1684 2.0205 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0615 -4.5273 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2791 0.8286 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 3.1397 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4748 -0.8361 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9998 -3.1188 -3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2518 -5.4451 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
6 17 1 0 0 0 0
6 45 1 0 0 0 0
7 24 1 0 0 0 0
7 51 1 0 0 0 0
8 25 1 0 0 0 0
8 52 1 0 0 0 0
9 24 2 0 0 0 0
10 30 1 0 0 0 0
10 53 1 0 0 0 0
11 31 1 0 0 0 0
11 54 1 0 0 0 0
12 33 1 0 0 0 0
12 55 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 24 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 25 2 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 26 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 31 1 0 0 0 0
27 47 1 0 0 0 0
28 32 2 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
101449863
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
121
11
69
83
73
88
16
6
61
91
23
14
19
28
60
117
54
86
107
52
32
29
94
78
100
39
13
55
22
68
72
33
25
96
114
9
76
77
8
63
66
90
51
97
120
65
38
111
113
5
18
21
47
58
35
40
93
59
53
82
30
42
74
118
26
102
27
44
79
119
12
41
108
2
80
64
46
89
99
75
67
87
122
3
115
7
20
31
24
81
103
109
43
45
62
70
112
37
34
10
49
50
56
116
36
98
15
57
104
17
110
71
85
101
105
92
95
84
106
48
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.53
11 -0.53
12 -0.53
13 0.56
14 0.28
15 0.28
16 0.28
17 0.28
18 0.42
19 0.34
2 -0.56
20 0.14
21 -0.14
22 -0.14
23 0.08
24 0.66
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 0.08
32 -0.15
33 0.08
4 -0.68
43 0.4
44 0.4
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.5
52 0.45
53 0.45
54 0.45
55 0.45
6 -0.68
7 -0.65
8 -0.53
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 donor
1 9 acceptor
3 7 9 24 anion
6 2 13 14 16 17 19 rings
6 21 23 25 26 29 30 rings
6 22 27 28 31 32 33 rings
6 3 15 18 20 21 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
33
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7
> <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>
72
> <PUBCHEM_CONFORMER_ID>
060C008700000001
> <PUBCHEM_MMFF94_ENERGY>
92.3907
> <PUBCHEM_FEATURE_SELFOVERLAP>
101.674
> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18335408055248558891
10815517 723 18269839877721849323
1100329 8 18119525694554087219
11014199 57 17977665647396885491
11115154 58 17340381007716131287
11488393 25 17836660625270499899
11991303 11 18409453570150272942
12156800 1 18052851257420957655
12160290 23 18127100139399280435
12788726 201 18191851521525552866
13690498 29 18198363917082489854
13757389 114 18337124422468182436
14028597 1 17607214809347980842
140371 6 17327173755056001720
14117953 113 18338800130730742639
14556957 393 17827664731260479524
14790565 3 18338240353613551305
14840074 17 18335703832413097813
14930077 153 17970936533640836036
15131766 46 15287357438618235726
15484559 13 18054781780811479798
17357779 13 17909536591357104734
1813 80 17836371815022241458
18365409 1 18410853300619559735
19591789 44 18338232639893992082
20642791 13 18051403269547848106
21033648 29 18341322310734812328
21133410 90 16986605401969059619
21641784 216 17975707404693259756
21796203 349 17538045637457854473
2260408 40 17908180653640154073
23559900 14 17470435240877453553
3298306 158 18194961829714767194
3610482 184 17896340133116122398
3729539 64 17983028747774939606
4461854 278 18267326330090940627
469060 322 17023454369504533127
513202 73 18267316494115016330
59025328 239 16981216772046792542
6442390 28 18336264531476634352
7808743 9 18261115210122013284
9658208 31 18341609317903115552
> <PUBCHEM_SHAPE_MULTIPOLES>
608.69
10.23
6.41
1.51
9.72
4.2
0.29
-6.5
0.56
-8.76
1.97
0.18
0.34
0.75
> <PUBCHEM_SHAPE_SELFOVERLAP>
1330.439
> <PUBCHEM_SHAPE_VOLUME>
325.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$