1983
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.8598    0.0008    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    0.0048    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -0.0016   -0.6838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -0.0009   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.2086   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    1.2074   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -1.2080   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386    1.2079   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    0.0002    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -0.0003    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -0.0016   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -2.1562   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    2.1545   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -0.0895   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -2.1556    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    2.1523    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480    0.8438   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    0.0860    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -0.9364   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -0.9193    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1983

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.57
11 0.06
12 0.15
13 0.15
14 0.37
15 0.15
16 0.15
2 -0.57
20 0.45
3 -0.55
4 0.12
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
000007BF00000002

>  <PUBCHEM_MMFF94_ENERGY>
47.2716

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410012134936491524
10857977 72 17603586352319496005
11062470 55 17313101943129341271
12032990 46 18336549309546855230
124424 183 17676480640404471361
14325111 11 18339078297574599005
14993402 34 18202282515339052686
15775835 57 17274832320001417737
16945 1 18410577288297787054
18175812 5 17603586365167468383
20201158 50 18040997323782729339
20279233 1 17821731628492658491
20281407 28 17530970163319600410
20645477 70 18264761078525207487
20871998 22 17983579607057968238
23402539 116 16805590478888923055
23402655 69 18339627942294623629
2748010 2 18051120407407470596
29004967 10 18259989253604531640

>  <PUBCHEM_SHAPE_MULTIPOLES>
209.66
5.87
1.16
0.84
2.67
0
0.18
0
0.61
-0.66
-0.08
0.5
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.53

>  <PUBCHEM_SHAPE_VOLUME>
120.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
