5329098
  -OEChem-05132413403D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.6242    1.9331   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.2565    1.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    1.8167   -0.3147 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -0.1310    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.6116    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -0.4199    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -0.5723   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    0.7966   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -0.9689    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.0363    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    1.3316   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401   -0.1517   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.5708    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    0.9131   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -0.8900   -2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    0.4660    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144   -1.4754    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642   -0.2454    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -2.0184    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -0.2073    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532   -0.0017   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    2.7785   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -2.5237    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.8608   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -0.2007   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -1.9109   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790   -0.8105   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817   -0.3054    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    1.3879    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452    0.6567    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068   -2.3631    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.1993    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5329098

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.33
11 0.62
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 0.18
17 -0.15
18 -0.15
19 0.15
2 0.03
20 0.27
21 0.15
22 0.37
23 0.15
24 0.15
3 -0.55
31 0.15
32 0.15
4 -0.01
5 -0.2
6 0.03
7 -0.18
8 0.12
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
005150CA00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0917

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.609

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060414746442673447
11471102 20 18333726940396703414
11578080 2 17700377443371782521
11796584 16 15913340078630238510
12186901 62 15647043837991582303
12236239 1 18131631201506204359
12500047 106 16128656349132353623
12553582 1 18409162204174875078
12670546 56 17846491543348986360
13140716 1 18190742132047521762
13296908 3 17748820821736589834
13675066 3 18187083961850449153
13760787 5 18408321103449099716
14004511 7 18202566185218189619
14386348 63 17603304855836436971
15375462 189 18413669110668626872
15653759 3 16732980942397398135
16945 1 18335132142063871108
17844478 74 17313101964709731421
1813 80 18337403655561128780
18186145 218 17167855353314648474
18785283 64 17315370364435444100
19489759 90 15626220204489664907
200 152 18341039766357716820
20645477 70 18260536797748223694
21065201 7 15985105223332738638
21267235 1 18334584499643074082
212916 134 16343423908410276419
22094290 60 15068620487428615263
2297311 6 15574721265851440243
23175994 123 17894631444131959285
23184049 59 18410860957723418875
23402539 116 18411971456294211078
23493267 7 16371271247696245949
23557571 272 15051739720067672307
23559900 14 16153974743609316498
26918003 58 17822007605831979266
2838139 119 18267296540129501941
34797466 226 15410336705730198016
5104073 3 18339077202563869050
573450 72 17418369199136509903
6049 1 16950558908871847917
633830 44 18270127949572992404
7495541 125 16226055521769581012
77492 1 18060416954034530647
9862522 239 17986675866314484961

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
9.39
1.53
1.37
0.63
0.25
-0.32
-0.45
2.66
0.73
-0.27
-1.85
-0.25
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.695

> <PUBCHEM_SHAPE_VOLUME>
192.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$