70620723
  -OEChem-05052416083D

 25 27  0     0  0  0  0  0  0999 V2000
    1.6047    0.2673    0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -0.3961    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -2.0435   -0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    1.5242    0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    0.8322    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -0.0615    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -0.0303   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    0.5011    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    0.5158   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    0.2088    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -1.7483   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -0.8297   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -0.4793   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272    1.7392    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -1.1438    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    0.3973    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    0.4557   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.1080   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -0.1070    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    1.5220    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    1.5427   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -0.0909   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797   -2.4715   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -1.1959   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353    2.7793    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70620723

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.69
10 0.11
11 0.04
12 0.23
13 0.16
14 0.47
2 0.45
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.57
5 -0.62
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0435963300000001

> <PUBCHEM_MMFF94_ENERGY>
20.9083

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.053

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18201153347300026128
11132069 177 18411699885322258757
11543360 7 15697702779631972613
11578080 2 12750109876156159570
12932764 1 17775282781125594758
13024252 1 12540688232859392799
13380535 76 18410854334931594047
13538477 17 18040995202084806730
13764800 53 18409177609837385849
14144814 61 18333448742253277264
14325111 11 18410856525295881952
14614273 12 18261386685971370789
14897335 6 18337666430044633631
14993402 34 18186802495442496413
15219456 202 17917715690762300014
15669948 3 18337388356866702734
15775835 57 18259704484541054752
16945 1 18410856594247662151
17846911 113 18412539903563171617
18186145 218 17775010054896824928
19422 9 17749107807446550314
20201158 50 17632581560860818862
20279233 1 17775568663044517774
20510252 161 18343868818234316937
20645464 45 18060134362107808178
20645476 183 17894921766498836206
20645477 56 18413108394304025072
20645477 70 16702314433991812814
20871998 184 18200036286267262079
21524375 3 18337950086917471675
23048698 100 17095239233160784556
23402539 116 18342444963418603188
23463225 33 18187921721175960642
23557571 272 18058458766696130326
23559900 14 18273218591296843164
2748010 2 18193565467295997271
305870 269 18189893119507001787
43471831 8 18334572413067474843
474 4 16880205670080523916
6333449 129 18343580763414973327
69090 78 17775279486753777735
7364860 26 18054506907026078830
77492 1 17676483982094749442
81228 2 17983568899456696067

> <PUBCHEM_SHAPE_MULTIPOLES>
263.21
6.46
1.62
0.89
2.65
0.27
0
-1.96
-0.01
-1.27
0
0.86
-0.03
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.651

> <PUBCHEM_SHAPE_VOLUME>
143.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$