155213654
  -OEChem-04242409063D

 36 39  0     0  0  0  0  0  0999 V2000
   -0.6385   -2.1341   -0.9083 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -3.4975   -0.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -1.8576   -2.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -1.5846   -0.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.6373   -0.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.3918    1.2848 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    2.1773   -0.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -1.1654   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670    0.8029   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    0.0134   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    0.3910    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -1.5705    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -0.7984    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    1.9924   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975    1.1805    1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -2.0103    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820   -0.5289    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    2.7644   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4699    2.3593    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703    0.3866    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    0.4118    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    1.2555   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    1.3177    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    2.1236   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    0.3332   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -2.4799    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681   -1.1331    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460    2.3286   -1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350    0.8832    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -2.7940    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906    3.6823   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2832    2.9608    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -0.2459    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603    1.2783   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302    1.3773    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865    2.8215   -1.8215 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 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 23  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213654

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
10
6
3
12
7
2
9
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.29
10 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.04
17 0.46
18 -0.15
19 -0.15
2 -0.65
20 0.05
21 -0.15
22 -0.15
23 0.16
24 0.16
25 0.15
26 0.15
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
4 0.58
5 -0.71
6 -0.57
7 -0.62
8 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
09405F5600000001

> <PUBCHEM_MMFF94_ENERGY>
75.5046

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.717

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17676779660438955971
10369192 42 17703524280357647355
10498660 4 17775845705208777739
105312 117 17775568671281122342
10928967 22 8285902606192188185
11135609 201 18130794451709102305
11370993 144 17676765396931745770
11552529 35 17025439074160956298
12107183 9 18263067839630328034
12363563 72 10737292324692021339
12390115 104 18342748437244359231
12403259 118 18261390078620793064
12422481 6 17895181178756003172
12633257 1 15792020003706310274
12788726 201 18127390458073051599
12892183 10 17676492713832237163
12895837 130 18198062684713274748
12978246 48 18335706069627342028
13103583 49 12540979534620978901
13583140 156 16806149013009256854
13828863 39 18187652439463866500
13994607 96 18131915974970254179
14211702 104 8069490122597257888
14341114 328 17313395546909111932
14790565 3 18189057663159764812
14848178 5 8935008049019334828
14950920 106 16805317833906244848
15163728 17 18060145301711420679
15183329 4 12319465359242255169
15188451 53 15213596628123003529
15209294 21 18188205511372262790
15338160 23 18262805206084060435
15342168 16 18270961241926592527
15475509 8 11959720540177103771
15513586 35 17826238685215976221
17980427 23 18113340825741649239
193927 3 10665225934597682880
19784866 240 8790885190010439179
20028762 73 10881399837999618552
20775438 99 9003342628014486305
20775530 9 9943518601027699541
21120745 212 17833837448935833663
21302155 148 18335425676844895572
21307412 95 10231742372295612081
21315764 119 12679184873747268449
21401589 2 18409452462470411377
21756936 100 18339358677651329198
23403322 49 9511458918523726579
23559900 14 17682422268735855911
23590187 32 18413108351127485783
25122255 55 10665493116103093968
270888 7 18341894065291529569
2838139 119 18343576352499631504
3459 39 18269537447288394312
345986 75 12685390491493706767
392239 28 16371003048679738160
474 4 18199183980499123775
484985 159 8502383247830433341
5104073 3 17894912897433367427
57724786 102 18269558230270882515
6034566 193 18272367551853389893
633830 44 18270678654300560743
636775 72 17906451388222841760
6376802 137 16810688003273272827
7226269 152 18202282550469437824
7288768 16 17895193337328416162
76465 3 8574712399106429526
7808743 9 18412261769891630250
7970288 3 8430314636548101400
960060 61 14117806816904831092

> <PUBCHEM_SHAPE_MULTIPOLES>
466.1
14.31
3.25
1.45
9.27
0.45
0.21
-14.81
-3.58
-1.24
0.7
-0.25
0.31
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1026.162

> <PUBCHEM_SHAPE_VOLUME>
251.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
