NMPC 469-6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one (97176)
  -OEChem-11112300553D

 25 28  0     0  0  0  0  0  0999 V2000
   -0.1288    3.1679   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    0.8940    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -1.3458    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -0.2048    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -1.3621   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    0.4619    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -0.9457   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -0.1864    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    2.1878   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -2.5819   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    1.1747    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -1.6476   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    1.1337    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    2.2365    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    0.4522    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -2.4961   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -0.9383    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -3.5399   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    2.2591    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -2.7341   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    1.2037    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    3.2237    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    0.9874    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -3.4034   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067   -1.4799    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97176

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.18
14 -0.14
15 -0.15
16 0.16
17 -0.15
18 0.15
19 0.15
2 0.29
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.62
4 -0.15
6 -0.15
8 0.34
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
5 2 4 5 6 7 rings
6 2 4 8 9 13 14 rings
6 3 4 5 8 10 16 rings
6 6 7 11 12 15 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>
00017B9800000001

> <PUBCHEM_MMFF94_ENERGY>
48.0387

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.774

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17185566051126348802
10411042 1 18194683657447172483
10608611 8 18408037403668851541
10967382 1 18338799025773640775
10980938 120 18410012169074677288
11471102 20 18410288134088440679
11578080 2 17271686591597078513
116883 192 18053383193225304935
12553582 1 18122347882540197907
13140716 1 18410572859933388506
13380535 76 18192146212121524442
13897977 150 18337669823306011911
14178342 30 18269542987516306361
14790565 3 16181311618112082512
15042514 8 17184188340774097970
15196674 1 18410574002341876327
15442244 35 18268431243906021569
15536298 74 18344147003381954054
16945 1 18194683661678076230
193761 8 18122624955396722852
19591789 44 17545610409857354275
20559304 39 18410856585441261427
20645477 70 18411131442512042943
20905425 154 18341335487588156148
21267235 1 18339652156835097007
21501502 16 18411419522873901071
221490 88 18336554901241204059
2334 1 18338517542228101030
23419403 2 17680393738269541974
23463225 33 18409728447861797250
23557571 272 17625263010015109022
23559900 14 16614198172005066070
238 59 17830971971435919765
25 1 18335700601995999159
2748010 2 18410855486050959462
335352 9 18122626050570997365
34934 24 18339070497835004471
352729 6 17545321238193455279
5104073 3 18410576193371505091
53812653 166 18270116949723890704
54173680 148 17329710921018689226
7364860 26 18412826905967548339
7832392 63 18341049631939800147
81228 2 17764032367480483083
8809292 202 18260835860494523531
9709674 26 18409732889296474291

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
5.11
3.14
0.6
2.98
0.47
0
-0.46
0
-1.66
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.453

> <PUBCHEM_SHAPE_VOLUME>
171.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
