853
  -OEChem-10181906343D

 35 36  0     1  0  0  0  0  0999 V2000
    0.1452   -0.7053   -3.2376 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -2.5381    2.5635 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938   -0.2308   -0.4170 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    3.3282    1.1084 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -1.8028   -0.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973    2.1687   -0.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925    1.8411   -1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106    2.3604    0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915    0.6274    1.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -0.8502    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722    0.5797    0.7603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5993   -1.1060    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   -1.5826    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -0.8577   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -1.5723   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -1.0925   -1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -1.8173    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013    1.5715   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.7595   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    0.4553    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -0.9537   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.0989   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    1.5080    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    1.3298    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169   -1.0714   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437   -1.5822    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421    0.9223    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -1.7662    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -0.4861   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7069    0.0091    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3932    0.2599    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    0.6439    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -1.9213   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    2.8166   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178    2.0549    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  2  0  0  0  0
  8 24  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
853

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
19
27
28
14
20
24
15
9
13
22
25
12
8
10
11
26
18
21
3
7
4
6
5
17
16
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.14
11 0.33
12 -0.14
13 -0.15
14 -0.15
15 0.08
16 0.08
17 0.08
18 0.66
19 0.08
2 -0.08
20 -0.15
21 -0.15
22 0.08
23 0.08
24 0.08
28 0.15
29 0.15
3 -0.08
30 0.36
31 0.36
32 0.15
33 0.15
34 0.5
35 0.45
4 -0.08
5 -0.17
6 -0.65
7 -0.57
8 -0.53
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000035500000001

> <PUBCHEM_MMFF94_ENERGY>
69.1213

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.029

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17972020454226175149
10165383 225 17821449036861445606
11763715 3 17471026138046452902
12236239 1 17275388733400249318
12596602 18 15575007199035956725
12633257 1 17532081877339828372
12788726 201 18340488838556113544
13103583 49 14562539453324235261
13149001 5 14763768866809010175
13402501 40 18410011026814479673
13544653 18 10953457423209286075
13583140 156 18341904021015457815
14178342 30 17313396646970055083
14279260 333 18267584616480950198
14466204 15 18410004417175816040
14739800 52 18189041024102662321
14790565 3 17476356579952448112
15209294 21 18040152899084926639
15238133 3 18336271214946673060
15295992 7 18336552736593030810
15475509 84 17393590398934442025
19930381 70 16540721743418384467
20511986 3 17274528937135248482
20723712 36 16950291693097110135
20739085 24 16733550386167979931
21033648 29 17967251983986635417
21279426 13 18411422804603305772
21475661 188 18408880758920368937
21709351 56 18059853999527796454
23227448 37 18342173418791402519
23402539 116 13686303469699040046
23419403 2 15232405212402377214
2838139 119 18202561757112565429
3633792 109 16128109840909898686
392239 28 18115322171491014203
4325135 7 17917712418720095415
469060 322 16038015166439979194
5081480 168 16626901018507262189
57724786 102 18190179169473319340
5895379 119 17626098646792599121
5951187 136 17262998057789407189
59755656 520 18186519920991730690
633830 44 18335411413828035878
9981440 41 16905225185950760776

> <PUBCHEM_SHAPE_MULTIPOLES>
513.19
11.91
3.12
2.21
1.02
1.94
-1.06
6.08
0.27
0.34
1.7
-0.58
-1.27
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.296

> <PUBCHEM_SHAPE_VOLUME>
318.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$