7013
  -OEChem-05062423383D

 30 32  0     0  0  0  0  0  0999 V2000
    0.7843   -0.5832   -0.4575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -0.2616   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475    0.2594   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    0.6253    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497    1.6348   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469   -1.6431    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    2.0068   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083    0.1045    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.3941   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283    2.5069   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -2.1432    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -1.2711    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.0647   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    0.4658    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752   -0.8773   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753    0.6532    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   -0.0183    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -1.4503   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    2.0574   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   -2.3650   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    2.7070   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8660    0.7675    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    3.5772   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820   -3.2137    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024   -1.6610    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.7366   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    0.9832    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -1.4002   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    1.3175    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016    0.1266    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7013

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
7
8
5
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.6
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.4
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.1
30 0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 2 3 4 5 7 10 rings
6 2 4 6 8 11 12 rings
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00001B6500000002

> <PUBCHEM_MMFF94_ENERGY>
68.5727

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18267004095668381850
10366900 7 18201430389675081034
10608611 8 18271801285895286216
10616163 171 18408889507747866254
11132069 177 18410856555555883809
11370993 144 17703241610936994867
11552529 35 17274536654347948007
12236239 1 17168145628858781174
13140716 1 18265060309154552515
13214271 11 18342170064179318909
14289901 80 18261116249139465528
14420673 8 17759514483562903178
15099037 37 18410853265489570477
15219456 202 18131348579540980756
15309172 13 16845291635553259542
15653759 3 18413387618633268712
17804303 29 18412548725473476817
17834074 16 18343302548408253990
1813 80 17748828548351230693
19049666 15 17984989197964797854
19141452 34 18202004373853530215
200 152 15068337908603033588
20510252 161 18270680866139964233
21065198 57 18342738477542020080
21065199 12 18343016675558995274
21065201 7 18335981965825948954
21079973 296 18411419531258055458
21267235 1 18335712671318655803
21637258 2 15936701479610894993
21650355 55 18408602582710474777
22122407 14 15912777192695599819
22854114 59 17847059999766849114
22943178 12 18200592497706678534
2297311 6 18339655485492299782
23175994 123 17275389780960442840
23366157 5 17607248950243489045
23402539 116 18413100672126848495
23557571 272 18342185436073064612
23559900 14 18339643318108536510
23845131 108 17476375902788630897
2748010 2 17903650588075729333
2838139 119 15050896261721584289
3009799 131 18336529596021305551
34934 24 18334850581372437291
4214541 1 18339080389471526892
43471831 8 18115304471330101843
474 4 16734409285913100356
5104073 3 18270960146715239914
573450 72 18041269972733424762
6049 1 18201721726208030480
77492 1 17167867435099856740
81228 2 18263097547380673369
90316 7 18114461163107193445
9709674 26 18270965626777329374

> <PUBCHEM_SHAPE_MULTIPOLES>
344.87
9.25
2.13
0.88
6.29
0.6
0.07
-2.75
1.37
-2.13
-0.17
0.66
0.02
0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.789

> <PUBCHEM_SHAPE_VOLUME>
182.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$