157009959
-OEChem-03242318333D
78 82 0 1 0 0 0 0 0999 V2000
7.0126 -2.3667 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7746 -0.0596 0.2547 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1618 -0.6858 -0.0294 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6275 -0.6448 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6476 1.4888 0.3029 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2378 1.9752 -0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3108 0.2235 -0.4511 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5419 -0.8776 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8443 1.1390 0.6395 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3096 -2.0734 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7922 2.1996 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8590 -0.2684 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1516 1.6724 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1426 2.0059 0.5405 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1182 3.4034 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6427 -0.3754 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6492 3.4417 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6446 -2.6931 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1046 1.9337 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8306 -1.7868 -0.5510 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5818 0.9826 2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2237 1.5435 -0.4316 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9861 0.3409 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1563 2.7102 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7936 -0.4460 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6039 -1.6088 -0.2665 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4688 -2.2738 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7459 -2.6383 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7054 -3.3874 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9118 -2.8745 1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 -1.5716 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0971 0.0192 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7760 1.7768 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 0.2379 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5500 -1.8489 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6508 -1.1163 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2583 -1.9969 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5045 -2.7476 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7439 3.2776 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7116 2.0608 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3696 -0.3042 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4085 -0.9584 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9422 2.2859 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2588 1.7666 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6233 2.0565 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3361 4.1790 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2068 3.5969 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4832 0.2556 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6879 -0.4111 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0602 4.1668 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8937 3.7930 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6368 -2.8976 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7726 -3.6678 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 0.9942 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6864 2.7380 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9215 2.0727 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9565 -1.7260 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4555 1.9470 2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 0.3738 2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4317 0.4802 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7778 1.2280 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3225 -0.3399 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6794 0.7130 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0763 2.3567 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4573 3.2614 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7173 3.4089 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1124 -3.2508 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4933 0.2263 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1147 -0.8247 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3017 -1.1633 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0429 -3.1096 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1836 -1.5548 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8642 -2.6541 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1687 -3.9690 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1449 -4.0890 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9793 -2.6983 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6570 -2.3420 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3052 -3.6052 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 67 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 61 1 0 0 0 0
23 25 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
157009959
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
11
5
7
8
6
4
3
2
10
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.09
2 -0.19
20 0.28
26 0.14
28 -0.28
29 0.14
3 -0.19
30 -0.3
31 0.1
32 0.1
4 -0.2
5 0.09
67 0.4
7 0.09
77 0.15
78 0.15
8 0.09
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 24 hydrophobe
1 27 hydrophobe
5 22 23 25 26 28 hydrophobe
5 6 9 14 15 17 rings
6 2 5 6 8 9 12 rings
6 3 7 10 16 18 20 rings
7 2 3 4 5 7 11 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
30
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9
> <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>
095BC82700000001
> <PUBCHEM_MMFF94_ENERGY>
112.7026
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.779
> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18199203934869773430
10462674 125 14757259899722426462
10622 236 17897709982037577882
10838868 158 17536609747627618003
11135609 12 18338250305616726555
11285246 1 17822294621585560011
11315621 136 18407760348129034086
11578080 2 13769066020598022564
117089 54 18341339915510385406
11796584 16 18199186187511024804
11963148 33 18194395830482901910
12124843 1 18115293597116604143
12166972 35 18040439897315617156
12422481 6 17274836730911972367
12645989 146 18270959167616515063
12760667 363 18341894104468429007
12969540 114 14634876344210257929
13544653 18 18412267263539800161
1361 87 17750518554402326915
13690498 29 18186801344950657781
13782708 43 17917150499216180614
14068700 675 18413387622638098800
14211702 104 18271533000805671294
14790565 3 17041199615546643061
14931854 50 18114166550527196271
14950920 106 15769485530391947875
15042514 8 18412546487542145565
15082195 135 17823709740316779732
15219462 58 16485842485715066490
15274700 232 17334224429484928526
15320467 1 17114380901509276815
15351339 4 17968086495995989211
15510800 12 18262517108647996987
17492 89 18411418414402937317
17627616 140 17897158027448548987
17686467 74 18261111886048713800
17909252 39 18266462199090991137
19315092 285 16770975813006412067
200 152 18129095616029100272
20028762 73 18343018874577794758
20775530 9 18410004451488354163
21033650 10 16878218663152546077
21267235 1 18410860936211464214
21478907 32 18411984680060555018
221490 88 18264489662593642129
22393880 68 18114734954429219661
23379529 103 18411985771241029471
23559900 14 18340760430380851408
249057 3 18263362499903468461
2838139 119 11169920489140781915
3004659 81 18260260867447288863
314194 84 18199186364063450879
329604 57 18410857685021604063
3459 39 8502372166029112271
4073 2 18410294666654498698
4280585 95 18335415725389346190
437795 163 18336552703040348878
439807 62 18410293614493324503
46194498 28 17532927423562348037
463206 1 18264777738808466859
5104073 3 18131071523943622320
54583773 228 18334867143515378622
5486654 36 18410585002687006401
6431902 208 18410857663684320247
6669772 16 17693659633279110397
7495541 125 17704067400346778120
7970288 3 18341889740491779135
9709674 26 18335426746434196632
> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
14.39
4.39
1.24
1.21
0.11
0.34
-15.13
-2.62
-2.86
-0.1
-0.96
-0.09
0.56
> <PUBCHEM_SHAPE_SELFOVERLAP>
1283.744
> <PUBCHEM_SHAPE_VOLUME>
343.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$