151223
-OEChem-03272311283D
69 73 0 1 0 0 0 0 0999 V2000
8.8371 -0.0956 -0.6478 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1713 -1.0363 0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6275 1.8457 -1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9804 0.4365 0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9310 -3.1816 -0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9933 -0.2699 0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6665 -2.6390 0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5620 -0.0598 -0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7893 2.5155 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8264 2.7067 1.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3517 -0.5574 -0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8843 1.3209 -0.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3257 -1.0370 -1.6269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3469 1.0470 -0.5108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0926 -0.3092 0.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5980 -0.5381 -0.0564 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8655 0.9340 -0.2712 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3473 0.5791 0.7317 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8767 -1.3095 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3473 2.1595 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1969 -0.5210 -0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8789 1.9913 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 -1.9026 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 1.2285 -2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8575 0.3591 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5160 -2.1251 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3895 -0.9312 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7521 1.4093 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4959 -0.8253 -0.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7820 -1.1254 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3789 -1.9554 0.2716 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1330 1.2006 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6486 -0.0655 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8462 -1.7293 -0.0940 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2933 0.7142 -0.2784 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2935 -0.3076 0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5770 2.0739 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1331 -0.3105 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8804 -0.4937 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1080 1.1137 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0683 0.4810 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9830 -2.2124 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5234 -1.6110 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0859 3.1451 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0034 2.1503 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5401 -0.5929 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2833 2.2218 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2820 2.7532 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8584 -1.9562 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 -2.7137 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0224 1.1752 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 0.4749 -2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3938 2.2086 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 -2.3692 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8615 -2.9919 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5663 1.6787 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3941 2.4115 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5131 -0.8554 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1899 -2.1168 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2645 -2.0491 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7977 2.0344 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0193 -1.9436 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2842 0.7858 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4259 -0.2093 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4354 -3.9032 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4373 -3.5394 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4580 -0.1388 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9952 3.4072 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7027 -0.1743 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
1 12 2 0 0 0 0
1 13 2 0 0 0 0
2 21 1 0 0 0 0
2 29 1 0 0 0 0
3 17 1 0 0 0 0
3 56 1 0 0 0 0
4 29 1 0 0 0 0
4 35 1 0 0 0 0
5 31 1 0 0 0 0
5 65 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
7 66 1 0 0 0 0
8 36 1 0 0 0 0
8 67 1 0 0 0 0
9 37 1 0 0 0 0
9 68 1 0 0 0 0
10 37 2 0 0 0 0
11 69 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 30 1 0 0 0 0
28 32 2 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 33 2 0 0 0 0
30 59 1 0 0 0 0
31 34 1 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
34 36 1 0 0 0 0
34 62 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
151223
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
5
36
20
23
38
19
26
41
29
12
37
24
16
44
21
2
11
6
43
10
34
18
33
4
15
22
45
39
31
3
9
13
7
42
17
8
35
27
32
14
25
40
30
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.67
10 -0.57
11 -0.68
12 -0.65
13 -0.65
17 0.28
18 0.14
2 -0.56
21 0.28
25 -0.14
26 0.14
27 -0.14
28 -0.15
29 0.56
3 -0.68
30 -0.15
31 0.28
32 -0.15
33 0.08
34 0.28
35 0.34
36 0.28
37 0.66
4 -0.56
5 -0.68
56 0.4
57 0.15
59 0.15
6 -0.27
61 0.15
65 0.4
66 0.4
67 0.4
68 0.5
69 0.5
7 -0.68
8 -0.68
9 -0.65
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
3 9 10 37 anion
4 1 11 12 13 anion
5 14 15 17 19 21 rings
6 14 15 16 18 20 22 rings
6 16 18 23 25 26 27 rings
6 25 27 28 30 32 33 rings
6 4 29 31 34 35 36 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
37
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
00024EB700000001
> <PUBCHEM_MMFF94_ENERGY>
115.4068
> <PUBCHEM_FEATURE_SELFOVERLAP>
111.951
> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18120932807244071418
100830 39 18412542090366572969
10299344 5 18187363238114978242
10580692 12 18412544306310767011
10674148 151 18410288121641343784
11135609 99 18116717516325119259
11315181 36 18260546728424235923
12013929 2 18343301435737385345
12013929 94 18337112383701309667
12104220 1 18339919330272579029
12133447 93 18340778052710288276
13383665 225 18189071828125171660
13811026 1 18272369771612964279
13885169 127 18412824681564768953
14040222 383 18260266386470267763
14251764 18 18335698338854221689
14294032 229 18114179675430256124
14394314 77 18187925041628974017
14856354 85 17749108928760393231
15021287 119 17385445428040656917
15064986 96 17560804278027463206
15131766 46 13971677414111587986
15183329 4 15574427730748727627
15301273 46 17846781793592443326
15361156 5 18041002860064314421
15510794 2 18202565065007412838
15849732 13 18131631196694214294
15980000 95 17458346338148188692
16087824 20 18339641123549858577
18608769 82 18409725158360116044
19841028 212 18263077735256421450
20105231 36 18131073736458661894
21130935 74 18410006620193917283
21267235 1 18412262857219768176
21792961 116 17346883321296331146
21792965 68 17489317331067696201
23522609 53 18042427801338391261
24771293 8 18259987046038821109
335352 9 18410006650616754127
335507 130 18341613754398720839
3383291 50 17822577222430142163
350125 39 18410288112255232696
4017518 198 17704352178033008415
4073 2 18187646950733253619
4325135 7 18040716966119786996
4353968 344 18130496510492397615
4625314 4 18409730681867224958
5028188 123 18341614862927148558
5104073 3 18339909450944958747
6009941 240 18334856100521444617
6086070 43 16629942414004162961
6201320 215 14763802818936897555
6691757 9 13973682870852446607
9831232 110 18131079221242383118
> <PUBCHEM_SHAPE_MULTIPOLES>
694.86
29.35
2.62
1.04
17.26
0.11
0.29
2.41
0.88
-4.52
-0.22
1.08
-0.23
0.3
> <PUBCHEM_SHAPE_SELFOVERLAP>
1487.589
> <PUBCHEM_SHAPE_VOLUME>
386.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$