78165
  -OEChem-04262406083D

 25 25  0     0  0  0  0  0  0999 V2000
   -2.9458    0.0503   -0.0616 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -0.3649   -0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812   -1.2835    0.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    0.0339   -1.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    1.1989    0.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    0.2862    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -1.0380   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    1.3015   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    0.6241   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -1.3632    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    0.9212    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -0.3666    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    0.6636   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    1.6261    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -1.0643   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -1.8353    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    2.2814    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    1.3841   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -1.4433    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -2.3222   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    1.6443   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    0.9189    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -0.3951    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -1.3761    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -2.1145    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78165

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
9
2
8
4
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 1.38
10 0.28
11 0.28
12 0.11
2 -0.56
25 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.81
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
4 1 3 4 5 anion
6 2 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001315500000001

> <PUBCHEM_MMFF94_ENERGY>
12.8773

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410855464813532308
11062470 55 18272089378983810560
12932764 1 17312817160990895977
13296908 3 18334296469876187755
14144814 61 18412545400925982336
14251717 144 18412538812689003214
14325111 11 18411702096992890033
18186145 218 18187365398140701690
190213 19 18412260644604858817
1986462 14 17894348878212384639
200 152 18271517693805556567
20201158 50 18334575724465673634
20279233 1 17748819713787975759
20281475 54 18261676982594577282
20645477 70 18339354171898592855
20871998 22 17983016653136562126
22485316 2 18186799166869273971
23402539 116 16660635263570626486
23402655 69 18341891861778043452
3248919 1 18410847768042227353
581208 293 18411694409507793304

> <PUBCHEM_SHAPE_MULTIPOLES>
222.35
7.41
1.36
0.83
1.86
0.09
-0.18
0.33
0.14
-0.47
0.12
0.59
-0.02
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.111

> <PUBCHEM_SHAPE_VOLUME>
138.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$