NMPC 449-5H-Dibenzo[c,f][1,2]diazepine, 3,8-dichloro-6,11-dihydro (622034)
  -OEChem-11112300483D

 27 29  0     0  0  0  0  0  0999 V2000
    5.2222   -0.5962   -1.2379 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -0.6149   -1.2498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -1.6562    0.9262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -1.7275    0.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    1.1633    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    0.7040    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.6713    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -0.6610    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -0.6981    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    1.6504   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    1.6205    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -1.0467   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719   -1.0703   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    1.2499   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    1.2289   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.0981   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -0.1192   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    0.8364    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    2.2602    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -2.5491    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795   -2.6711    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    2.7102    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665    2.6813    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -2.1028   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -2.1259   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.0026   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965    1.9872   -0.6377 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  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
622034

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 0.18
2 -0.18
20 0.4
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.5
4 -0.5
5 0.29
6 -0.14
7 -0.14
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 donor
1 4 donor
6 6 8 10 12 14 16 rings
6 7 9 11 13 15 17 rings
7 3 4 5 6 7 8 9 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>
00097DD200000001

> <PUBCHEM_MMFF94_ENERGY>
63.5066

> <PUBCHEM_FEATURE_SELFOVERLAP>
27.027

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17822560647433375877
10756046 5 18266175033118842223
11796584 16 15913051975764563941
12670546 177 18412262843733603455
13214271 11 8934997040669891921
14576447 43 18343017774959944254
14911166 2 18409169909124664502
14993402 34 18040998448874256820
15163728 17 16444454694929074911
15536298 74 18343861143227985512
15775835 57 18186805738105822844
16752209 62 18059282181104984561
16945 1 18409166623173957690
17870717 6 18129679516563388518
1813 80 14045749243998835840
18186145 218 18408603660346384976
19784866 170 9079119964224499288
19784866 240 16773805791714298078
19862831 5 18412826875913248808
200 152 17703793613092514556
20361792 2 15482671290392609425
20645476 183 17676208008607564259
20645477 70 18060422430328816892
20671657 53 16989127569092617496
20871999 31 18410578366081624021
21267235 1 18341339945885580335
21634736 98 18342173401384887820
21637258 2 15985096423377025575
221357 26 18341891892196158037
221490 88 18268156525050056506
22713019 99 18130787875528712991
22854114 59 11746934287176415133
231179 274 16733256902430470068
23379529 103 17774160261189736055
23402539 116 18200879478773602652
23402655 69 18336827476913581253
23493267 7 17530685437221380873
23557571 272 17631998810802409906
23559900 14 18343303704356012424
25 1 18114185189919713850
2748010 2 17330553657725558761
2871803 45 18410285930664735749
296302 2 13623526853284418949
3060560 45 18187076274017089094
3082319 5 18408038502948520073
3286 77 16415477168441016104
4028521 119 18040991843525798589
4280585 95 17480028488795092814
465052 167 17346034610389771303
474 4 16950569912520122332
4990 188 18273495667393599429
5262128 65 17916886663258542028
57096353 35 18409440389132719303
9709674 26 18268151035971069330

> <PUBCHEM_SHAPE_MULTIPOLES>
343.63
9.29
1.75
1.08
0.18
0.18
0.08
-1.53
5.45
0.03
-0.21
-0.05
-0.12
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.141

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
