155213274
  -OEChem-04242409063D

 40 43  0     0  0  0  0  0  0999 V2000
   -0.4212   -2.5125    0.5986 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -3.7222   -0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -2.6157    2.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -1.6051   -0.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953   -0.7023    0.4362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -0.8148   -1.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4903    2.6284    0.3193 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -1.5730    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -0.0734    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -0.6668    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -1.7295   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    0.0831    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -0.9797   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    0.7048   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -1.6372   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -0.2374   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049    0.7322   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    0.1841   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726    1.9748    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    0.9334   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395    2.7242    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3696    1.1367   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    1.2747    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    2.2035   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364    2.0790   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317    2.2107    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -0.5299    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -2.4179   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.7548    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.1115   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -2.2705   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443   -0.8117   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    2.4337    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6649    0.5259   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086    3.7159    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110    0.7429   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.9952    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8239    2.7870   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0354    2.4279   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7727    2.6640    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213274

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.04
16 0.46
17 0.05
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.16
26 0.16
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.58
40 0.15
5 -0.71
6 -0.57
7 -0.62
8 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 16 cation
5 4 5 6 15 16 rings
6 14 18 19 20 21 24 rings
6 7 17 22 23 25 26 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
09405DDA00000001

> <PUBCHEM_MMFF94_ENERGY>
87.0282

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 14346349014420555927
10369192 42 18410017658612905831
105312 117 18338518650773327462
10533779 1 18337657676891800397
10622 236 13037807040586480700
10675989 125 18339362955760808242
11135609 201 18408041827743675163
11211813 128 8286203847647280540
11273773 42 18343015597849472805
11410812 94 15123239767368984488
11475781 23 18202565112315486356
117089 54 9943518661089345669
11796584 16 9942991939511242866
1200032 147 18335144159113204114
12107183 9 18262221254426695722
12124843 1 17703787011734043109
12293681 160 18060422404142314738
12390115 104 18334015020854287035
12892183 10 14635418347687434339
12895836 83 18410853278627770875
12895837 130 18341334512493585996
13103583 49 11819542689126764775
13540713 5 18262776532788356427
13627167 48 17986680272835158969
13690498 29 17059201734754786591
13782708 43 9222963556197045804
13885169 86 18334862744224486693
13944108 23 17983015540212758817
14068700 675 11887960942953611082
14257110 125 18411699872616542513
14347329 18 18412820313599035512
14359421 15 12967129380997354565
14565420 104 17968658216466962851
14840074 17 18113336405587837749
14848178 5 9583508816106828121
14931854 50 17846776270101685065
14950920 106 13623529077776733582
15131766 46 18266725919316809661
15163728 17 18413108359459379823
15183329 4 17489591129924718656
15188451 53 11097858497404288097
15198563 99 17912069853679682127
15238133 3 18270948112427976858
15338160 23 17822582727891802083
15350500 55 17531518781711480461
15439362 3 18340770339034148046
15513586 35 16809274018408260916
15519825 34 15792309205830717705
15575132 122 18197776610180245257
15803439 3 16917067784800717606
15980000 95 17474954225489966206
17780758 139 11891321054772271951
18608769 82 18269839882027535251
19438510 23 18334575750166652784
19784866 240 10591754399072281887
20105231 36 13334725823068793448
20238998 120 17546163464824142019
20691028 202 18335422391406177268
20715895 44 18413109472678445904
21033648 29 18269269248456190792
21307412 95 12679452093928184989
21401589 2 18186803591007453011
21424621 283 18408605868154604586
21637258 2 11815901145818499194
21756936 100 18261673765490252795
22393880 68 17060047203161452222
22864921 10 18117279146953487060
23569914 152 17199411208784441964
249057 25 18192682666422203515
270888 7 18409445877789875381
2748736 6 18410848867448892644
283562 15 18190172580835972291
2838139 119 18342454889457243742
3014063 24 8646481908482146681
3472631 163 18342736299930323925
3552219 110 17316488606896002815
3627633 1 17760370289755585387
38570 142 18411987927145690035
392239 28 14417858050824348973
4098825 35 18131077042786881479
4144715 1 17898582127466644922
474 4 18410006594814093899
4756326 101 15912172436252783722
5104073 3 17749382694065125586
54583773 228 18341885262022752493
5718773 13 9439398021561444277
57591035 28 14390579885195533621
57634706 229 18262533570729556754
57724786 102 18261106353508818450
5874358 3 13973142895682080988
6126387 218 18341608240804950690
633830 44 18340199709299282815
636775 72 18124027095322583608
6376802 90 18269563909036040238
6712543 237 14779261995457639521
7288768 16 18113901563433751347
7808743 9 18408880758904291371
7970288 3 9367339336612541477
96874 4 11098155387235675545
9980921 52 14187359616503199348

> <PUBCHEM_SHAPE_MULTIPOLES>
507.25
18.61
3.45
1.4
2.03
0.82
-0.17
-22.15
3.47
-1.06
-0.54
-0.89
0.28
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1111.311

> <PUBCHEM_SHAPE_VOLUME>
274.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
