16745748
  -OEChem-04252401053D

 64 68  0     1  0  0  0  0  0999 V2000
    5.0652    2.4992   -2.0196 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    0.3309    0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504   -0.4100   -1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7752   -3.3380   -0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -0.9423    1.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    2.5975   -0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173   -2.0433    0.4486 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    0.5195    0.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7934   -1.1609   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2192   -1.3707   -1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035   -2.5598    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663   -2.7849   -2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216   -3.5390   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -0.3879   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    1.1114    1.1484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8021    0.6975    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    0.1749    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -1.3144    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -0.2182    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    1.8936   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    2.1127    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190   -1.2785    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -3.3645   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    0.0831    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    1.8742    2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014    1.6853   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    2.5513   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    2.3605   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7689   -2.0640    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265   -4.1009    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690    2.1620   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    3.0985    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460    1.7544   -1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    3.3707   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731   -0.5961    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142   -0.6350   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3134   -1.3194   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155   -2.6971    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611   -2.7416    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3174   -3.2090   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980   -2.7981   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -4.4797   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0891   -3.7707   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -0.9301   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -2.0012    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -0.6707    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589    0.4606    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -0.3144    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -1.0844   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -3.2565   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -3.9640    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -0.8095    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029    1.1834    3.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    2.5054    2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    2.5164    2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    3.4214   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    3.2500   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6639   -1.5233    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8402   -2.2026    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805   -5.0603   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579   -4.3090    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    3.5533    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    1.0588   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    4.0391   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  2  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 27  1  0  0  0  0
 22 29  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 30  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 31  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16745748

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
25
43
28
15
38
10
39
34
31
46
42
40
37
48
7
36
47
50
18
11
23
49
45
35
24
13
5
29
32
21
2
14
3
33
30
16
27
17
12
26
19
6
4
41
44
22
20
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
14 0.66
15 0.4
16 0.01
17 0.49
18 0.27
19 0.37
2 -0.43
21 0.49
22 0.27
23 0.27
24 -0.05
26 0.15
27 -0.14
28 -0.15
29 0.28
3 -0.57
30 0.28
31 -0.05
32 -0.15
33 -0.11
34 -0.11
4 -0.56
5 -0.57
52 0.15
56 0.15
57 0.15
6 -0.57
62 0.15
63 0.15
64 0.15
7 -0.81
8 -0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation
5 1 31 32 33 34 rings
5 9 10 11 12 13 rings
6 15 16 17 20 21 27 rings
6 4 7 22 23 29 30 rings
6 8 16 20 24 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00FF851400000001

> <PUBCHEM_MMFF94_ENERGY>
78.5904

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.848

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18342166783025271495
11135926 11 18043271200272018412
11315621 136 18408318887051270142
117089 54 18267302213491610639
11963148 33 18195521725751886238
12107183 9 18052832346516942505
12522641 126 18333736849508663716
12645989 146 18265900151487455010
13533116 47 18411135878701342296
13540713 5 18341909471181133953
1361 4 18265895946503410727
13690498 29 18041842783990065821
13692114 37 18194111053313709144
13782708 43 17775007924582568101
14068700 675 18338514119787922008
14347332 77 18413953888680942261
15250474 111 18343868813965833503
15361156 5 18041854895745333244
15705408 1 18114477669309695044
17492 89 18411133645376305485
18393751 57 17552331681731682224
19315092 285 18131353033475074592
19841028 212 18337388353189485843
19958102 18 18188486990559713703
20775438 99 18261109742433564578
21033650 10 16588293939930558845
23522609 53 18056227806291294625
23559900 14 18263639576712290424
23569914 152 17829580909028171127
24771293 8 18408602536230687168
3504750 166 18126850399951731248
4015057 19 18260556623290453672
50009960 94 17969203587494028514
57527295 17 18269573735567759376
6058803 2 18269295524397214544
6691757 9 17488184782424716345
7970288 3 18269828891174680271
9555976 147 17560247915994406153

> <PUBCHEM_SHAPE_MULTIPOLES>
664.24
18.04
5.15
1.65
1.62
3.12
-0.1
16.84
-5.4
-6.13
-1.11
1.45
-0.37
-4.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1427.792

> <PUBCHEM_SHAPE_VOLUME>
369.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$