22330401
  -OEChem-05072415303D

 30 32  0     0  0  0  0  0  0999 V2000
   -4.3631    1.2926   -1.3091 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -1.3695   -1.3254 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    2.6783    0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    1.6647   -0.4550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -0.5787    1.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    0.4984    1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    0.4770    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    0.0009    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    0.5282   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -0.5788    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    1.7228    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    0.8961    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -1.3572    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    0.5135   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -1.7145    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221   -0.6245   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343   -1.7374   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491    0.4332   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235   -1.8200    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -0.9249   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065    1.5045    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -0.1356    2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.4690   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    1.9581    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -2.0652    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    1.3767   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -2.5900    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508   -0.6449   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615   -2.6241   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -2.8774    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22330401

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
22
18
10
7
21
9
1
5
15
16
17
20
13
14
6
11
12
19
3
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 0.18
11 0.63
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.19
19 -0.15
2 -0.19
20 0.19
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.55
5 -0.63
6 0.2
7 0.39
8 -0.14
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 acceptor
6 4 5 7 9 10 11 rings
6 8 12 13 18 19 20 rings
6 9 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0154BC2100000002

> <PUBCHEM_MMFF94_ENERGY>
49.2499

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15719382958635408399
11046707 91 17632301142293160250
11578080 2 17917419909165930320
11796584 16 17560802113036534191
12363563 72 16773799207640235547
12390115 104 10374139049461659378
12553582 1 18339092505500507386
12644460 14 14620502472277626954
12670546 177 18186523202435805094
12788726 201 18123470483901712152
12892183 10 11671780455546723862
13544653 18 17346597469610691904
13675066 3 8070034328974924992
14178342 30 12103577402443202641
14289901 80 15554176878538809994
14341114 328 9943520838631723295
14576447 43 18342178886321842918
14848178 5 17703509892101564398
15209294 21 8286195037540013890
15210252 30 16732703844050963628
1798214 20 18342176661333578814
1813 80 15769784575631129584
18186145 218 16950290606644165040
19050596 39 10663820784433491603
193927 3 17632307786423106886
19784866 240 17489590091117704495
19862831 5 18186524289057158778
200 152 18336273362250797450
20626108 58 18060132163068747787
20645477 70 18202005468721654380
20671657 53 18201442501330167457
20871999 31 18333734615271341267
21250096 35 18272653441528966362
21503847 285 11242236434230548216
21731228 192 9151173142751509288
21756936 100 7853272230267299530
221357 26 18334572469296941391
221490 88 18192160505909913746
22393880 68 18334012813262007358
22646028 28 17846504741804527242
23402539 116 18335991874552858026
23402655 69 17968101880604765380
23559900 14 18342170077333525648
2838139 119 15287067171906773654
3004659 81 18187363182454924898
3009799 131 17821728313363357946
339767 52 18272645723784342158
4028521 119 16515400772473104311
44062 13 18130499821400869503
46194498 28 17677902416355618655
463206 1 17703499008728620855
4921388 177 16878236354201901251
5161694 15 18333728022559643943
5281201 14 17967821582106092079
5283173 99 18187921747146679228
7226269 152 12540700362211333126
960060 61 18407762542841524278
9709674 26 18192146212490848147

> <PUBCHEM_SHAPE_MULTIPOLES>
381.21
10.13
2.07
1.32
0.06
0.36
0.09
-4.26
-5.41
0.04
-0.04
-0.52
0.02
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
843.195

> <PUBCHEM_SHAPE_VOLUME>
203.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$