5360696
  -OEChem-06192615443D

 45 48  0     1  0  0  0  0  0999 V2000
   -4.0904    0.2476    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -1.5874    0.4722 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.8436    0.7299    0.7392 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9994    0.6523   -0.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1891   -0.8185   -0.7172 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2668   -0.1262    1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    2.2128    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    1.6099   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    0.1168    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -1.3379   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -1.5603    1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    3.1691    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    3.0500   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.8713   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    0.4623    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -2.9513    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -1.4389   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814   -0.1153    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112   -1.0609   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441   -0.3827    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    0.9800    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -0.8577   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -0.1625    2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    0.3475    2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    2.5204    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    2.3480    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    1.3280   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    1.5568   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -2.4321   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -0.9894   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -2.0208    2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -2.1565    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    4.1990    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.9692   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    3.6952   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    3.4105   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    1.1822    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -3.5996   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -3.3999    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -2.9612   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -2.1869   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761   -1.5470   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379   -1.4632    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656   -0.1387   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    0.0228    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5360696

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.14
11 0.27
14 -0.14
15 -0.15
16 0.27
17 -0.15
18 0.08
19 -0.15
2 -0.81
20 0.28
3 0.14
37 0.15
41 0.15
42 0.15
5 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0051CC3800000001

> <PUBCHEM_MMFF94_ENERGY>
65.3106

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.062

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18339076102741212184
10863032 1 17680434643290057828
10948715 1 17829336031119817636
11086676 242 18271800168924175658
11578080 2 18125982902900741360
12326174 3 17896017997013996320
12423570 1 17261073963636728704
12644460 14 18268166386527012019
13004483 165 18120362169204692954
13009979 54 17916042182366981643
13134695 92 18340754966960670925
13140716 1 17981882252803612713
13583140 156 18186799214952742643
141345 1 10332548342206789404
14713325 29 16535684889643177180
14817 1 15589414916012189136
14955137 171 18339359777215626912
16945 1 18261684769480983372
17093844 170 17188135592002756433
17349148 13 17703211972095776543
17357779 13 17840286844677869069
17980427 23 15337397230077614585
1813 80 18266746775081789446
19765921 60 17979929524410654744
19930374 2 17330561942907356860
20233049 118 17632867446399865905
20511035 2 17702937166443790127
20559304 39 18343864437436051593
20600515 1 18129104424500291014
20645476 183 18199753716326832375
21041028 32 18262513689389402548
21524375 3 17466778703311422004
22112679 90 18049462352294173432
2255824 54 18337110171687150351
23419403 2 18053351376509002800
23559900 14 18408041819138312099
25 1 18045228377686540188
2748010 2 16179635978811643801
298252 57 17912943956200319124
31174 14 18187642535601227381
404807 14 14566433773760924322
430814 3 17830165071513882268
474 4 18044939227603388461
54040823 5 18337966639774268878
6442390 28 17541962217465195587
6786 2 17319603540131427532
7364860 26 18337670918332878760
81228 2 17835811797977166840

> <PUBCHEM_SHAPE_MULTIPOLES>
400.74
5.6
3.06
1.56
9.27
1.48
-0.17
-2.06
-0.35
-3.16
0.37
-0.63
-0.08
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
868.303

> <PUBCHEM_SHAPE_VOLUME>
216.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
