606965
  -OEChem-12282221523D

 28 30  0     0  0  0  0  0  0999 V2000
    0.0001    1.9290   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -0.1830    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.1830    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    1.1485    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    1.1485   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -1.1966    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -1.1966    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    1.5197    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815    1.5197   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -0.8410    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -0.8411   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    0.4978    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.4977   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924   -1.9098   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -1.9099    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9396   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -2.2420    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997   -2.2420    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    2.5623    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    2.5623   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    0.7666    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    0.7664    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963   -1.5800   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357   -2.8090   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -2.1756    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.5811   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -2.1738    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361   -2.8100   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
606965

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.03
10 -0.14
11 -0.14
12 -0.15
13 -0.15
14 0.14
15 0.14
16 0.27
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000942F500000001

> <PUBCHEM_MMFF94_ENERGY>
33.5041

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.551

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410569591400446496
10618630 7 18410012143310154783
10967382 1 18266741478964522342
11132069 177 18410567358159474816
11471102 20 18409725166480390020
11543360 7 15719402766666062878
11769659 78 18410571790423188870
11806522 49 18336826506192670647
12032990 46 18410577283686444899
13140716 1 18341333296954368641
13288520 33 18340208475754470462
13296908 3 18410855460128272239
14144814 61 18411982472515956225
14325111 11 18410575093258574080
14576447 43 17912073160361088943
14965852 173 18411982434061788505
15196674 1 18410855464423181062
15219456 202 18412259545135539504
15442244 35 18339362967975433272
15536298 74 18342175570606908488
16945 1 18194965140844428040
17804303 29 18341616966870227412
18186145 218 17676202463809773655
19422 9 18410579482709596517
200 152 18059846290746990367
20281475 54 18410578387492949036
20645477 70 18411414020736237935
21267235 1 18410865360028201315
21501502 16 18410862061493155588
21501925 9 18410846685831781594
221490 88 18335990851849598746
2255824 54 17967536770567728138
2334 1 18410855494487926156
23402539 116 18339351989970479054
23463225 33 18410857659330836988
23559900 14 18340480055136788258
2748010 2 18410851062092395260
2871803 45 18261104205940800367
3312278 4 18411983537689120057
335352 9 18194401091400179565
5104073 3 18412544305704021904
5493415 88 18413103944390735456
57096353 35 18336550541680041860
7364860 26 18269273641659601704
76465 3 18410566292865569671
8809292 202 18334299742588708315
9709674 26 18336269032359806386

> <PUBCHEM_SHAPE_MULTIPOLES>
303.71
7.21
2.12
0.61
0
0.08
0
3.41
0
0
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.103

> <PUBCHEM_SHAPE_VOLUME>
164.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$