10978907
  -OEChem-03252320143D

 35 38  0     0  0  0  0  0  0999 V2000
    1.1631    2.8432   -1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867    0.1136    0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -1.0114   -0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    1.6960   -0.7027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -1.6117    0.5726 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.8448    0.8806 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -2.4797   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -2.9572   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -3.1796   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -0.6395    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -0.2179    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    0.6351   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    1.1402   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    0.8839    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    1.9165   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    1.8462    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -0.1016    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -1.3310    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -0.1380    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    2.2304   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    1.2074    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -3.0174    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -3.8167   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -2.2451   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -2.6030   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -4.1875   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    2.4331   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    2.9101    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   -2.1585    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340    2.3274   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272    2.4263    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    3.0433    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -0.7079    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009    1.7449    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    0.7452    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 35  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  2  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10978907

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.41
11 0.41
12 0.12
13 0.09
14 -0.14
15 0.54
16 -0.15
17 0.08
18 0.16
19 0.16
2 -0.53
20 0.14
21 -0.15
22 0.1
23 0.1
24 0.1
25 0.1
26 0.1
27 0.37
28 0.15
29 0.15
3 -0.37
33 0.15
34 0.15
35 0.45
4 -0.55
5 -0.62
6 -0.62
7 0.07
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 4 donor
1 6 acceptor
3 3 5 10 cation
6 5 10 12 14 17 18 rings
6 6 11 13 16 19 21 rings
7 3 4 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00A7865B00000002

> <PUBCHEM_MMFF94_ENERGY>
95.8383

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18191313869245411593
10906281 52 18261125088298426017
10967382 1 18408887330161939281
1100329 8 15814541648175627067
11680986 33 18267029353885667709
12035758 1 18200587004845031410
12251169 10 18187643643376001865
12788726 201 17336472303338502935
12839892 36 18270115854808306787
13140716 1 18191872442711703961
14178342 30 18410581660701309425
14223421 5 18196089949919254881
14790565 3 18116439331161365372
15219456 202 18268991990578396547
15309172 13 18342730849500773882
1601671 61 18408611353213073828
16945 1 18270962336679003125
1813 80 16443621303896376722
20261772 1 18267304424807826818
20905425 154 17973715888218517050
21033648 29 18058996385127950664
21524375 3 18341610485643693906
21731228 192 18270956959517241722
22112679 90 17261596691068643478
22149856 69 18128001727294328483
22182313 1 18189336758713758245
23184049 59 18409441522903819570
2334 1 18336825398244167068
23419403 2 16762216711698618746
23463225 33 18187645859463218265
23559900 14 18126563418758095819
2748010 2 18118967979822785021
352729 6 18194411219270887631
465052 167 17895482526303435803
484985 159 14931765194479820056
495365 180 17843663492242094361
6992083 37 18121199129581378078
7064713 232 18272363221777223922
7364860 26 18272095941736303183
7471813 234 16544655774991323486
84936 31 17345468185307011118
90316 7 17677317317219441244
90525 40 18194687192041077358
9709674 26 18409733928894428619
9862522 239 18266156448695132028
9925002 15 17693366059426174878

> <PUBCHEM_SHAPE_MULTIPOLES>
400.51
6.59
3.4
1.16
3.25
1.67
-0.18
-2.23
2.93
-1.22
-1.78
-0.51
0.1
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.969

> <PUBCHEM_SHAPE_VOLUME>
212.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$