60382143
  -OEChem-05122416223D

 35 37  0     0  0  0  0  0  0999 V2000
   -1.7447   -1.5363    0.2795 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -1.7754    0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    0.3488    0.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    3.4770   -0.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003   -1.6651   -0.8661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0569   -0.1622    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003   -1.5963   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526    0.7997   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -2.1556    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    0.2173   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -1.1334    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    0.9266   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693    0.0942    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    2.3349   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -0.5622    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    0.0203    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -0.7619   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    1.3494    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -0.2152   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    1.8963    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799    1.1141    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963   -1.0152   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0272    0.1901   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1086   -0.1593    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -1.6030   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6260   -2.2489   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    1.7480    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    1.0142   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -3.0698   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060   -2.4240    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074    1.3244   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -1.7976   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    1.9837    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    2.9289    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742    1.5543    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  3  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60382143

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
18
15
14
4
8
11
5
9
17
7
2
12
16
6
10
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.18
11 -0.14
12 0.02
13 0.1
14 0.54
15 0.54
16 0.09
17 -0.15
18 -0.15
19 0.07
2 -0.57
20 -0.15
21 -0.15
22 0.48
3 -0.49
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.56
5 -0.56
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
5 1 10 11 12 13 rings
6 16 17 18 19 20 21 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03995BBF00000001

> <PUBCHEM_MMFF94_ENERGY>
45.6376

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18040435494646902752
10670039 82 18114182987097597204
11315181 36 18131355219607971371
11524674 6 16630526241356098847
11578080 2 16952518088643586887
12107183 9 17540522527315987040
12166972 35 17603870022067083460
12236239 1 17703792539276863699
12403259 415 18333722516243135868
12616971 3 16845566535220038940
12788726 201 18187638064772712457
12916748 109 18408601474841001696
12954195 1 18340489950071700624
13081056 2 18412260649295679480
13288520 33 18411420618385980239
13402501 40 18412824715528868304
13668630 136 17489595541510500302
13782708 43 17988923400661143062
14251764 18 18186515523820152978
14341114 176 18410858776112270968
14347332 77 18338229380166925018
15183329 4 18336270051047686394
15196674 1 18411135874358843689
15961568 22 18115588291876239340
17844677 252 18342746221099406328
18222031 100 17385721413590032228
18927931 339 18335425664545341791
200 152 17847061099194068083
20645477 70 17989212534381940646
21150785 3 17895201013204938270
21236236 1 18342176640323128465
21267235 1 18335425699131913963
21682296 61 18059867121149076110
221357 26 18413388735435769304
22393880 68 18336823092194661360
2297311 6 18408889533664811029
23035841 295 18408886230750850195
23402539 116 18411132567719393991
23522609 53 18124628407116738744
23557571 272 18410295796220627469
23559900 14 18411414050816625336
3004659 81 18408603661074222906
335352 9 18408318896706250389
350125 39 18410010996680558754
3545911 37 18333731303867367155
4073 2 18115871965854586738
4214541 1 18412263900353800944
46194498 28 18272376369495329212
5104073 3 18411416219701030145
542803 24 16153423952254330423
59755656 215 18335139769715272918
7495541 125 17489302031655163186
9996256 80 18412545396921113304

> <PUBCHEM_SHAPE_MULTIPOLES>
435.79
15.93
2.52
0.74
8.58
1.43
0
-5.41
-2.21
-1.05
-0.24
0.3
0.01
1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.903

> <PUBCHEM_SHAPE_VOLUME>
240.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$