73318
  -OEChem-05072413133D

 33 35  0     1  0  0  0  0  0999 V2000
    1.5845    0.4349    1.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -0.8103    0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    2.3796   -1.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -3.4811   -0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -0.4563   -0.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -1.1304    0.2838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -2.0487   -0.3422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    1.1981    0.4817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    1.4459   -0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    3.2792    0.6231 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773   -0.9372    0.6426 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3337   -1.2532   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -0.2751   -0.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7468    0.9390    0.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2728    1.9129   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591   -0.1413    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -2.3792   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130   -0.7095   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    0.0846   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    1.9479    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -1.5629    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -1.0487   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -2.3017   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -0.0743   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    1.4622    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    2.7676   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737    1.4435   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -0.1397    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -2.6868   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.6059    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908    2.8246   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684    3.9338    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    3.6484    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73318

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
12
4
11
6
10
7
3
8
2
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 -0.85
11 0.58
13 0.28
14 0.28
15 0.28
16 0.21
17 0.69
18 0.12
19 0.77
2 -0.68
20 0.55
28 0.4
29 0.37
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.4
4 -0.57
5 -0.57
6 -0.47
7 -0.54
8 -0.55
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 donor
1 9 donor
5 1 11 12 13 14 rings
5 6 7 16 17 18 rings
6 8 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
12

> <PUBCHEM_CONFORMER_ID>
00011E6600000001

> <PUBCHEM_MMFF94_ENERGY>
69.3554

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.271

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18194688287373912412
10967382 1 18340201985657641203
11640471 11 17677904611184361100
12173636 292 18412258471499067981
12403260 363 18410284779244332639
12553582 1 17619066578348953242
13140716 1 18338797926489191603
13583140 156 17168140126942358891
14787075 74 17825674614892892459
14790565 3 18341059571001155641
15442244 35 18408601436207200026
16752209 62 18341886377378944105
16945 1 18339089206659973826
1813 80 17024582288831962602
18186145 218 18269840830476192695
192875 21 18410562994530880300
19591789 44 18267865158980415211
19765921 60 17532926336360777640
20510252 161 18201434762020542449
21501502 16 18337391664233996838
21524375 3 18261672584326715082
22094290 62 18334295362164807562
2334 1 18195522816889252843
23366157 5 17901110715641339643
23402539 116 18271228474280170174
23419403 2 16318871006097112412
23557571 272 17984421008404359594
23558518 356 18265057925289688035
23559900 14 17988076687542005842
2748010 2 16537346251606764243
350125 39 18410858728656666752
352729 6 18411140259484029827
474 4 18262805055902590729
537710 114 18338234972509736989
58051976 378 18269830930930113831
7364860 26 17910390589505595383
81228 2 17910939559493501411
90525 40 18411984624220711903
9709674 26 18272936011764944974
9981440 41 17539409147809232376

> <PUBCHEM_SHAPE_MULTIPOLES>
357.34
6.61
3.19
0.87
0.92
0.06
-0.08
1.69
-0.94
-0.61
-0.23
0.47
0.29
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.195

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$