645818
  -OEChem-04232414003D

 36 38  0     0  0  0  0  0  0999 V2000
    5.4513   -0.8885   -0.5419 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944   -0.8814   -0.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    1.4434    0.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -2.2932   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -1.4865   -0.3573 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.5488    1.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -0.1793   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    0.8697    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -0.8611    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    0.5623    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999    0.1088   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -1.7674   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    2.1816    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -1.3173    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455   -0.8065    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605    1.4195   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    2.4518    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593   -0.0340    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.3194    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318    1.6776   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.5730   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950   -1.5431    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -2.2417   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -2.8231   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    2.9990    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234   -1.8863    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -0.5005    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    1.6442   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.2335    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    3.4694    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    2.0297    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    2.6937   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8444    0.5545   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -2.0059    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532   -2.3275    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2948   -0.8388    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645818

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
17
5
43
42
33
34
9
40
41
12
27
19
7
31
36
30
11
35
38
15
13
18
26
45
10
29
28
14
16
8
37
4
20
2
24
39
21
3
6
44
32
22
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.47
11 0.08
12 -0.05
13 -0.15
14 0.62
15 0.48
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.36
20 -0.15
21 -0.11
22 0.28
23 0.4
24 0.15
25 0.15
28 0.15
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.6
6 -0.73
7 0.1
8 0.09
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
5 1 18 19 20 21 rings
6 5 7 8 9 10 12 rings
6 7 8 11 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0009DABA00000001

> <PUBCHEM_MMFF94_ENERGY>
64.8544

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.695

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341613698869951464
10591671 39 18335428996828066446
10670039 82 18409169879503375684
10730089 173 18412263935072111980
10906281 52 18128817435772366589
11488393 25 17201936833631941878
11796584 16 9583520919119134836
12107183 9 17613988599986080040
12236239 1 18113336401571886198
12390115 104 18059864905072350641
12403259 415 17989479736385663968
12596602 18 17603300453758742011
12916748 109 18411419535911640970
13533116 47 16660915583428098898
14528608 73 18407759235896248956
14787075 74 18407757045283495819
14790565 3 18410576175711788456
14840074 17 17385733508302412356
15183329 4 17632303341638149640
15196674 1 18411416181041055336
15575132 122 18113615647134036517
15961568 22 18187368705666921212
17980427 23 18113625569114671021
19784866 140 16200154261908654762
20567600 234 15430327970137298948
21267235 1 18340208587539528107
221357 26 18202563999359670768
2297311 6 18202568388631455401
23366157 5 17975130937787167826
23557571 272 18202289095207922558
23559900 14 17912355438301569546
245318 6 17460052879453238316
3004659 81 18410576150943797762
34797466 226 17846224409938184908
350125 39 18411418423716039089
4325135 7 18334576854094664231
474 4 17603309280264616476
5104073 3 18339635638221741251
53794403 172 18046068417935760612
542803 24 18186801361792578578
543368 44 18261673770038421180
54446538 1 18335419071860011692
633830 44 18186237330040603418
9862886 166 16878512353512054187

> <PUBCHEM_SHAPE_MULTIPOLES>
429.03
14.35
2.33
0.91
7.52
0.43
0.07
2.21
-2.68
-1.36
-0.06
0.84
-0.07
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.645

> <PUBCHEM_SHAPE_VOLUME>
238.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$