NMPC 650-Bergapten (2355)
  -OEChem-12012306413D

 24 26  0     0  0  0  0  0  0999 V2000
    2.6797   -1.9443   -0.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -1.3565   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    2.3600    0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807   -0.9732   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    0.1198    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.5239    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.0226    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -1.2343   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -0.8442   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -1.7702   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.2254    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    1.4046    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960   -1.0519    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    0.9089    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -0.5319   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    3.1410   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -2.8311   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    1.1222    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    2.4699    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912   -1.4706   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    1.5622    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    4.1889   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    3.0488   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    2.8395   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2355

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.28
10 -0.15
11 -0.15
12 -0.18
13 -0.01
14 -0.14
15 0.71
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.15
3 -0.36
4 -0.57
6 0.03
7 0.08
8 0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000093300000001

> <PUBCHEM_MMFF94_ENERGY>
51.0463

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18199490838463425076
10967382 1 18339360893479797000
11132069 177 18269267976507554458
11471102 20 18410849988719784391
11680986 33 18265617778223327896
11806522 49 18412259571111078143
12032990 46 18341054012606352294
13132413 78 18412547578575043988
13140716 1 17979067507347044426
14144814 61 18412825763611846755
14648413 74 18190744334801235512
15196674 1 18412544279929000938
15442244 35 18340770351364473193
15536298 74 18273213135965840048
16945 1 18338240473835179586
193761 8 17978510067931634978
200 152 17988912371923124439
20511035 2 18056193815824336358
20559304 39 18411140280942632700
20645477 70 18263917908046960767
20671657 1 18267872867845279373
21029758 27 18335148582845161396
21267235 1 18340496594444409046
21501502 16 18268152144151707503
221490 88 18263931114739262059
2334 1 18411981321528206218
23402539 116 18341321189789922030
23419403 2 15255716723053031246
23463225 33 18338517439365306674
23552423 10 18266176317292873677
2748010 2 18340764828168373310
3071541 12 18266463298418093028
3071541 158 18334856129858520604
335352 9 17835804092911339494
5104073 3 18341049635976552451
528886 8 18340762633455987370
6992083 37 18197232347012058417
7364860 26 18268992162261251760
81228 2 18049737225890352112
8809292 202 18261396688871400163
90316 7 18045487639329688488

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
5.8
2.57
0.66
2.31
1.8
0.02
-2.3
-0.02
-0.87
0.43
-0.06
0.16
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.466

> <PUBCHEM_SHAPE_VOLUME>
163.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
